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Author |
Dabaghmanesh, S.; Sarmadian, N.; Neyts, E.C.; Partoens, B. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
A first principles study of p-type defects in LaCrO3 |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
19 |
Issue |
34 |
Pages ![sorted by First Page field, ascending order (up)](img/sort_asc.gif) |
22870-22876 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Recently, Sr-doped LaCrO3 has been experimentally introduced as a new p-type transparent conducting oxide. It is demonstrated that substituting Sr for La results in inducing p-type conductivity in LaCrO3. Performing first principles calculations we study the electronic structure and formation energy of various point defects in LaCrO3. Our results for the formation energies show that in addition to Sr, two more divalent defects, Ca and Ba, substituting for La in LaCrO3, behave as shallow acceptors in line with previous experimental reports. We further demonstrate that under oxygen-poor growth conditions, these shallow acceptors will be compensated by intrinsic donor-like defects (an oxygen vacancy and Cr on an oxygen site), but in the oxygen-rich growth regime the shallow acceptors have the lowest formation energies between all considered defects and will lead to p-type conductivity. |
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Place of Publication |
Cambridge |
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Wos |
000408671600026 |
Publication Date |
2017-08-01 |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
16 |
Open Access |
OpenAccess |
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Notes |
; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services were provided by the Flemish Supercomputer Center and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government. ; |
Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ lucian @ c:irua:145621 |
Serial |
4735 |
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Permanent link to this record |
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Author |
van ‘t Veer, K.; Engelmann, Y.; Reniers, F.; Bogaerts, A. |
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Title |
Plasma-Catalytic Ammonia Synthesis in a DBD Plasma: Role of Microdischarges and Their Afterglows |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
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Volume |
124 |
Issue |
42 |
Pages ![sorted by First Page field, ascending order (up)](img/sort_asc.gif) |
22871-22883 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT) |
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Abstract |
Plasma-catalytic ammonia synthesis is receiving ever increasing attention, especially in packed bed dielectric barrier discharge (DBD) reactors. The latter typically operate in the filamentary regime when used for gas conversion applications. While DBDs are in principle well understood and already applied in the industry, the incorporation of packing materials and catalytic surfaces considerably adds to the complexity of the plasma physics and chemistry governing the ammonia formation. We employ a plasma kinetics model to gain insights into the ammonia formation mechanisms, paying special attention to the role of filamentary microdischarges and their afterglows. During the microdischarges, the synthesized ammonia is actually decomposed, but the radicals created upon electron impact dissociation of N2 and H2 and the subsequent catalytic reactions cause a net ammonia gain in the afterglows of the microdischarges. Under our plasma conditions, electron impact dissociation of N2 in the gas phase followed by the adsorption of N atoms is identified as a rate-limiting step, instead of dissociative adsorption of N2 on the catalyst surface. Both elementary Eley−Rideal and Langmuir−Hinshelwood reaction steps can be found important in plasma-catalytic NH3 synthesis. |
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Wos |
000585970300002 |
Publication Date |
2020-10-22 |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
Fonds Wetenschappelijk Onderzoek, 30505023 GoF9618n ; Fonds De La Recherche Scientifique – FNRS, 30505023 GoF9618n ; H2020 European Research Council, 810182 ;This research was supported by the Excellence of Science FWOFNRS project (FWO grant ID GoF9618n, EOS ID 30505023) and by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement no 810182-SCOPE ERC Synergy project). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. The authors would also like to thank Järi Van den Hoek and Dr. Yury Gorbanev for providing the experimentally measured electrical characteristics and Dr. Fatme Jardali for creating the TOC graphics. |
Approved |
Most recent IF: 3.7; 2020 IF: 4.536 |
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Call Number |
PLASMANT @ plasmant @c:irua:173587 |
Serial |
6428 |
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Permanent link to this record |
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Author |
Delfino, C.L.; Hao, Y.; Martin, C.; Minoia, A.; Gopi, E.; Mali, K.S.; Van der Auweraer, M.; Geerts, Y.H.; Van Aert, S.; Lazzaroni, R.; De Feyter, S. |
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Title |
Conformation-Dependent Monolayer and Bilayer Structures of an Alkylated TTF Derivative Revealed using STM and Molecular Modeling |
Type |
A1 Journal Article |
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Year |
2023 |
Publication |
The Journal of Physical Chemistry C |
Abbreviated Journal |
J. Phys. Chem. C |
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Volume |
127 |
Issue |
47 |
Pages ![sorted by First Page field, ascending order (up)](img/sort_asc.gif) |
23023-23033 |
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Keywords |
A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; |
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Abstract |
In this study, the multi-layer self-assembled molecular network formation of an alkylated tetrathiafulvalene compound is studied at the liquid-solid interface between 1-phenyloctane and graphite. A combined theoretical/experimental approach associating force-field and quantum-chemical calculations with scanning tunnelling microscopy is used to determine the two-dimensional self-assembly beyond the monolayer, but also to further the understanding of the molecular adsorption conformation and its impact on the molecular packing within the assemblies at the monolayer and bilayer level. |
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Wos |
001111637100001 |
Publication Date |
2023-11-30 |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.7 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
Financial support from the Research Foundation-Flanders (FWO G081518N, G0A3220N) and KU Leuven–Internal Funds (C14/19/079) is acknowledged. This work was in part supported by FWO and F. R. S.-FNRS under the Excellence of Science EOS program (project 30489208 and 40007495). C.M. acknowledges the financial support: Grants PID2021-128761OA-C22 and CNS2022-136052 funded by MCIN/AEI/10.13039/501100011033 by the “European Union” and SBPLY/21/180501/000127 funded by JCCM and by the EU through “Fondo Europeo de Desarollo Regional” (FEDER). Research in Mons is also supported by the Belgian National Fund for Scientific Research (FRS-FNRS) within the Consortium des Équipements de Calcul Intensif – CÉCI, under Grant 2.5020.11, and by the Walloon Region (ZENOBE Tier-1 supercomputer, under grant 1117545). |
Approved |
Most recent IF: 3.7; 2023 IF: 4.536 |
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Call Number |
EMAT @ emat @c:irua:201671 |
Serial |
8974 |
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Permanent link to this record |
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Author |
Serrano-Sevillano, J.; Reynaud, M.; Saracibar, A.; Altantzis, T.; Bals, S.; van Tendeloo, G.; Casas-Cabanas, M. |
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Title |
Enhanced electrochemical performance of Li-rich cathode materials through microstructural control |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
20 |
Issue |
20 |
Pages ![sorted by First Page field, ascending order (up)](img/sort_asc.gif) |
23112-23122 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The microstructural complexity of Li-rich cathode materials has so far hampered understanding the critical link between size, morphology and structural defects with both capacity and voltage fadings that this family of materials exhibits. Li2MnO3 is used here as a model material to extract reliable structure–property
relationships that can be further exploited for the development of high-performing and long-lasting Li-rich oxides. A series of samples with microstructural variability have been prepared and thoroughly characterized using the FAULTS software, which allows quantification of planar defects and extraction of
average crystallite sizes. Together with transmission electron microscopy (TEM) and density functional theory (DFT) results, the successful application of FAULTS analysis to Li2MnO3 has allowed rationalizing the synthesis conditions and identifying the individual impact of concurrent microstructural features on
both voltage and capacity fadings, a necessary step for the development of high-capacity Li-ion cathode materials with enhanced cycle life. |
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Wos |
000445220500071 |
Publication Date |
2018-08-24 |
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Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
36 |
Open Access |
OpenAccess |
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Notes |
This work was supported by the Spanish Ministerio de la Economı´a y de la Competitividad through the project IONSTORE (MINECO ref. ENE2016-81020-R). The research leading to these results has received funding from the European Union Seventh Framework Programme under Grant Agreement 312483 – ESTEEM2 (Integrated Infrastructure Initiative-I3). JSS and AS are grateful for computing time provided by the Spanish i2Basque Centers. MR acknowledges the Spanish State for its financial support through her post-doctoral grant Juan de la Cierva – Formacio´n (MINECO ref. FJCI-2014-19990) and her international mobility grant Jose´ Castillejos (MECD ref. CAS15/00354). S. B. acknowledges funding from the European Research Council (ERC starting grant #335078 Colouratom) and T. A. a postdoctoral grant from the Research Foundation Flanders (FWO). (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); ecas_sara |
Approved |
Most recent IF: 4.123 |
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Call Number |
EMAT @ emat @c:irua:154782UA @ admin @ c:irua:154782 |
Serial |
5062 |
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Permanent link to this record |
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Author |
Cherigui, E.A.M.; Şentosun, K.; Mamme, M.H.; Lukaczynska, M.; Terryn, H.; Bals, S.; Ustarroz, J. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
On the control and effect of water content during the electrodeposition of Ni nanostructures from deep eutectic solvents |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
122 |
Issue |
122 |
Pages ![sorted by First Page field, ascending order (up)](img/sort_asc.gif) |
23129-23142 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
The electrodeposition of nickel nanostructures on glassy carbon was investigated in 1:2 choline chloride urea deep eutectic solvent (DES) containing different amounts of water. By combining electrochemical techniques, with ex situ field emission scanning electron microscopy, high-angle annular dark field scanning transmission electron microscopy, and energy-dispersive X-ray spectroscopy, the effect of water content on the electrochemical processes occurring during nickel deposition was better understood. At highly negative potentials and depending on water content, Ni growth is halted due to water splitting and formation of a mixed layer of Ni/NiOx(OH)(2(1-x)(ads)). Moreover, under certain conditions, the DES components can also be (electro)chemically reduced at the electrode surface, blocking further three-dimensional growth of the Ni NPs. Hence, a two-dimensional crystalline Ni-containing network can be formed in the interparticle region. |
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Place of Publication |
Washington, D.C. |
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Wos |
000447471700038 |
Publication Date |
2018-09-18 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447; 1932-7455 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
27 |
Open Access |
OpenAccess |
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Notes |
; E.A.M.C. and M.H.M. acknowledge funding from the Fonds Wetenschappelijk Onderzoek in Flanders (FWO, research project G019014N). S.B. acknowledges funding from the European Research Council (Starting Grant No. COLOURATOMS 335078). Finally, J.U. acknowledges funding from the Fonds Wetenschappelijk Onderzoek in Flanders (FWO, postdoctoral grant 12I7816N). ; ecas_sara |
Approved |
Most recent IF: 4.536 |
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Call Number |
UA @ lucian @ c:irua:154731 |
Serial |
5121 |
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Permanent link to this record |
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Author |
Dabaghmanesh, S.; Neyts, E.C.; Partoens, B. |
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Title |
van der Waals density functionals applied to corundum-type sesquioxides : bulk properties and adsorption of CH3 and C6H6 on (0001) surfaces |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
18 |
Issue |
18 |
Pages ![sorted by First Page field, ascending order (up)](img/sort_asc.gif) |
23139-23146 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
van der Waals (vdW) forces play an important role in the adsorption of molecules on the surface of solids. However, the choice of the most suitable vdW functional for different systems is an essential problem which must be addressed for different systems. The lack of a systematic study on the performance of the vdW functionals in the bulk and adsorption properties of metal-oxides motivated us to examine different vdW approaches and compute the bulk and molecular adsorption properties of alpha-Cr2O3, alpha-Fe2O3, and alpha-Al2O3. For the bulk properties, we compared our results for the heat of formation, cohesive energy, lattice parameters and bond distances between the different vdW functionals and available experimental data. Next we studied the adsorption of benzene and CH3 molecules on top of different oxide surfaces. We employed different approximations to exchange and correlation within DFT, namely, the Perdew-Burke-Ernzerhof (PBE) GGA, (PBE)+U, and vdW density functionals [ DFT(vdW-DF/DF2/optPBE/optB86b/optB88)+U] as well as DFT-D2/D3(+U) methods of Grimme for the bulk calculations and optB86b-vdW(+U) and DFT-D2(+U) for the adsorption energy calculations. Our results highlight the importance of vdW interactions not only in the adsorption of molecules, but importantly also for the bulk properties. Although the vdW contribution in the adsorption of CH3 (as a chemisorption interaction) is less important compared to the adsorption of benzene (as a physisorption interaction), this contribution is not negligible. Also adsorption of benzene on ferryl/chromyl terminated surfaces shows an important chemisorption contribution in which the vdW interactions become less significant. |
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Place of Publication |
Cambridge |
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Wos |
000382109300040 |
Publication Date |
2016-07-27 |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
6 |
Open Access |
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Notes |
; This work was supported by the Strategic Initiative Materials in Flanders (SIM). The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; |
Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ lucian @ c:irua:135701 |
Serial |
4311 |
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Permanent link to this record |
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Author |
Alyörük, M.M.; Aierken, Y.; Çakır, D.; Peeters, F.M.; Sevik, C. |
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Title |
Promising Piezoelectric Performance of Single Layer Transition-Metal Dichalcogenides and Dioxides |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
119 |
Issue |
119 |
Pages ![sorted by First Page field, ascending order (up)](img/sort_asc.gif) |
23231-23237 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Piezoelectricity is a unique material property that allows one to convert mechanical energy into electrical one or vice versa. Transition metal dichalcogenides (TMDC) and transition metal dioxides (TMDO) are expected to have great potential for piezoelectric device applications due to their noncentrosymmetric and two-dimensional crystal structure. A detailed theoretical investigation of the piezoelectric stress (e 11 ) and piezoelectric strain (d 11 ) coefficients of single layer TMDCs and TMDOs with chemical formula MX 2 (where M= Cr, Mo, W, Ti, Zr, Hf, Sn and X = O, S, Se, Te) is presented by using first-principles calculations based on density func- tional theory. We predict that not only the Mo- and W-based members of this family but also the other materials with M= Cr, Ti, Zr and Sn exhibit highly promising piezoelectric properties. CrTe 2 has the largest e 11 and d 11 coefficients among the group VI elements (i.e., Cr, Mo, and W). In addition, the relaxed-ion e 11 and d 11 coefficients of SnS 2 are almost the same as those of CrTe 2 . Furthermore, TiO 2 and ZrO 2 pose comparable or even larger e 11 coefficients as compared to Mo- and W-based TMDCs and TMDOs. Our calculations reveal that TMDC and TMDO structures are strong candidates for future atomically thin piezoelectric applications such as transducers, sensors, and energy harvesting devices due to their piezoelectric coefficients that are comparable (even larger) to currently used bulk piezoelectric materials. |
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Wos |
000362702100054 |
Publication Date |
2015-09-14 |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
134 |
Open Access |
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Notes |
M.M.A and C.S. acknowledges the support from Scientific and Technological Research Council of Turkey (TUBITAK- 113F333). C.S. acknowledges support from Anadolu University (BAP-1407F335, -1505F200), and Turkish Academy of Sciences (TUBA-GEBIP). Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. |
Approved |
Most recent IF: 4.536; 2015 IF: 4.772 |
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Call Number |
c:irua:129418 |
Serial |
4035 |
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Permanent link to this record |
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Author |
Aerts, R.; Martens, T.; Bogaerts, A. |
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Title |
Influence of vibrational states on CO2 splitting by dielectric barrier discharges |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
116 |
Issue |
44 |
Pages ![sorted by First Page field, ascending order (up)](img/sort_asc.gif) |
23257-23273 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this paper, the splitting of CO2 in a pulsed plasma system, such as a dielectric barrier discharge (DBD), is evaluated from a chemical point of view by means of numerical modeling. For this purpose, a chemical reaction set of CO2 in an atmospheric pressure plasma is developed, including the vibrational states of CO2, O2, and CO. The simulated pulses are matched to the conditions of a filament (or microdischarge) and repeated with intervals of 1 μs. The influence of vibrationally excited CO2 as well as other neutral species, ions, and electrons on the CO2 splitting is discussed. Our calculations predict that the electrons have the largest contribution to the CO2 splitting at the conditions under study, by electron impact dissociation. The contribution of vibrationally excited CO2 levels in the splitting of CO2 is found be 6.4%, when only considering one microdischarge pulse and its afterglow, but it can be much higher for consecutive discharge pulses, as is typical for a filamentary DBD, when the interpulse time is short enough and accumulation effects in the vibrationally excited CO2 densities can occur. |
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Place of Publication |
Washington, D.C. |
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Wos |
000310769300012 |
Publication Date |
2012-10-19 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447;1932-7455; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
112 |
Open Access |
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Notes |
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Approved |
Most recent IF: 4.536; 2012 IF: 4.814 |
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Call Number |
UA @ lucian @ c:irua:101764 |
Serial |
1659 |
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Permanent link to this record |
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Author |
Skaltsas, T.; Ke, X.; Bittencourt, C.; Tagmatarchis, N. |
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Title |
Ultrasonication induces oxygenated species and defects onto exfoliated graphene |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
117 |
Issue |
44 |
Pages ![sorted by First Page field, ascending order (up)](img/sort_asc.gif) |
23272-23278 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
The effect of ultrasonication parameters, such as time and power applied, to exfoliate graphite in o-dichlorobenzene (o-DCB) and N-methyl-1,2-pyrrolidone (NMP) was examined. It was found that the concentration of graphene was higher in o-DCB, while its dispersibility was increased when sonication was applied for a longer period and/or at higher power. However, spectroscopic examination by X-ray photoelectron spectroscopy (XPS) revealed that ultrasonication causes defects and induces oxygen functional groups in the form of carboxylic acids and ethers/epoxides onto the graphene lattice. Additional proof for the latter arose from Raman, IR, and thermogravimetry studies. The carboxylic acids and ethers/epoxides onto exfoliated graphene were derived from air during ultrasonication and found independent of the solvent used for the exfoliation and the power and/or time ultrasonication applied. Quantitative evaluation of the amount of oxygenated species present on exfoliated graphene as performed by high-resolution XPS revealed that the relative oxygen percentage was higher when exfoliation was performed in NMP. Finally, the sonication time and/or power affected the oxygen content on exfoliated graphene, since extended ultrasonication resulted in a decrease in the oxygen content on exfoliated graphene, with a simultaneous increase of defected sp(3) carbon atoms. |
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Corporate Author |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000326845400090 |
Publication Date |
2013-10-03 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
65 |
Open Access |
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|
Notes |
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Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
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Call Number |
UA @ lucian @ c:irua:112710 |
Serial |
3797 |
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Permanent link to this record |
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Author |
Teunissen, J.L.; Braeckevelt, T.; Skvortsova, I.; Guo, J.; Pradhan, B.; Debroye, E.; Roeffaers, M.B.J.; Hofkens, J.; Van Aert, S.; Bals, S.; Rogge, S.M.J.; Van Speybroeck, V. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Additivity of Atomic Strain Fields as a Tool to Strain-Engineering Phase-Stabilized CsPbI3Perovskites |
Type |
A1 Journal Article |
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Year |
2023 |
Publication |
The Journal of Physical Chemistry C |
Abbreviated Journal |
J. Phys. Chem. C |
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Volume |
127 |
Issue |
48 |
Pages ![sorted by First Page field, ascending order (up)](img/sort_asc.gif) |
23400-23411 |
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Keywords |
A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; |
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Abstract |
CsPbI3 is a promising perovskite material for photovoltaic applications in its photoactive perovskite or black phase. However, the material degrades to a photovoltaically inactive or yellow phase at room temperature. Various mitigation strategies are currently being developed to increase the lifetime of the black phase, many of which rely on inducing strains in the material that hinder the black-to-yellow phase transition. Physical insight into how these strategies exactly induce strain as well as knowledge of the spatial extent over which these strains impact the material is crucial to optimize these approaches but is still lacking. Herein, we combine machine learning potential-based molecular dynamics simulations with our in silico strain engineering approach to accurately quantify strained large-scale atomic structures on a nanosecond time scale. To this end, we first model the strain fields introduced by atomic substitutions as they form the most elementary strain sources. We demonstrate that the magnitude of the induced strain fields decays exponentially with the distance from the strain source, following a decay rate that is largely independent of the specific substitution. Second, we show that the total strain field induced by multiple strain sources can be predicted to an excellent approximation by summing the strain fields of each individual source. Finally, through a case study, we illustrate how this additive character allows us to explain how complex strain fields, induced by spatially extended strain sources, can be predicted by adequately combining the strain fields caused by local strain sources. Hence, the strain additivity proposed here can be adopted to further our insight into the complex strain behavior in perovskites and to design strain from the atomic level onward to enhance their sought-after phase stability. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001116862000001 |
Publication Date |
2023-12-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.7 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
This work was supported by iBOF-21-085 PERsist (Special Research Fund of Ghent University, KU Leuven Research Fund, and the Research Fund of the University of Antwerp). S.M.J.R., T.B., and B.P. acknowledge financial support from the Research Foundation-Flanders (FWO) through two postdoctoral fellow- ships [grant nos. 12T3522N (S.M.J.R.) and 1275521N (B.P.)] and an SB-FWO fellowship [grant no. 1SC1319 (T.B.)]. E.D., M.B.J.R., and J.H. acknowledge financial support from the Research Foundation-Flanders (FWO, grant nos. G.0B39.15, G.0B49.15, G098319N, S002019N, S004322N, and ZW15_09- GOH6316). J.H. acknowledges support from the Flemish government through long-term structural funding Methusalem (CASAS2, Meth/15/04) and the MPI as an MPI fellow. S.V.A. and S.B. acknowledge financial support from the Research Foundation-Flanders (FWO, grant no. G0A7723N). S.M.J.R. and V.V.S. acknowledge funding from the Research Board of Ghent University (BOF). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation- Flanders (FWO) and the Flemish Government�department EWI.; KU Leuven, iBOF-21-085 PERsist ; Universiteit Antwerpen, iBOF-21-085 PERsist ; Universiteit Gent, iBOF-21-085 PERsist ; Vlaamse regering, CASAS2, Meth/15/04 ; Fonds Wetenschappelijk Onderzoek, G.0B39.15 G098319N G.0B49.15 1SC1319 12T3522N ZW15 09-GOH6316 G0A7723N 1275521N S004322N S002019N ; |
Approved |
Most recent IF: 3.7; 2023 IF: 4.536 |
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Call Number |
EMAT @ emat @c:irua:202124 |
Serial |
8985 |
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Permanent link to this record |
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Author |
Ban, V.; Soloninin, A.V.; Skripov, A.V.; Hadermann, J.; Abakumov, A.; Filinchuk, Y. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Pressure-Collapsed Amorphous Mg(BH4)(2): An Ultradense Complex Hydride Showing a Reversible Transition to the Porous Framework |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
118 |
Issue |
40 |
Pages ![sorted by First Page field, ascending order (up)](img/sort_asc.gif) |
23402-23408 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Hydrogen-storage properties of complex hydrides depend of their form, such as a polymorphic form or an eutectic mixture. This Paper reports on an easy and reproducible way to synthesize a new stable form of magnesium borohydride by pressure-induced collapse of the porous gamma-Mg(BH4)(2). This amorphous complex hydride was investigated by temperature-programmed synchrotron X-ray diffraction (SXRD), transmission electron microscopy (TEM), thermogravimetric analysis, differential scanning calorimetry analysis, and Raman spectroscopy, and the dynamics of the BH4 reorientation was studied by spinlattice relaxation NMR spectroscopy. No long-range order is observed in the lattice region by Raman spectroscopy, while the internal vibration modes of the BH4 groups are the same as in the crystalline state. A hump at 4.9 angstrom in the SXRD pattern suggests the presence of nearly linear MgBH4 Mg fragments constituting all the known crystalline polymorphs of Mg(BH4)(2), which are essentially frameworks built of tetrahedral Mg nodes and linear BH4 linkers. TEM shows that the pressure-collapsed phase is amorphous down to the nanoscale, but surprisingly, SXRD reveals a transition at similar to 90 degrees C from the dense amorphous state (density of 0.98 g/cm(3)) back to the porous ? phase having only 0.55 g/cm(3) crystal density. The crystallization is slightly exothermic, with the enthalpy of -4.3 kJ/mol. The volumetric hydrogen density of the amorphous form is 145 g/L, one of the highest among hydrides. Remarkably, this form of Mg(BH4)2 has different reactivity compared to the crystalline forms. The parameters of the reorientational motion of BH4 groups in the amorphous Mg(BH4)(2) found from NMR measurements differ significantly from those in the known crystalline forms. The behavior of the nuclear spinlattice relaxation rates can be described in terms of a Gaussian distribution of the activation energies centered on 234 +/- 9 meV with the dispersion of 100 +/- 10 meV. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000343016800067 |
Publication Date |
2014-09-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
23 |
Open Access |
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Notes |
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Approved |
Most recent IF: 4.536; 2014 IF: 4.772 |
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Call Number |
UA @ lucian @ c:irua:121113 |
Serial |
2711 |
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Permanent link to this record |
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Author |
Marikutsa, A.V.; Rumyantseva, M.N.; Frolov, D.D.; Morozov, I.V.; Boltalin, A.I.; Fedorova, A.A.; Petukhov, I.A.; Yashina, L.V.; Konstantinova, E.A.; Sadovskaya, E.M.; Abakumov, A.M.; Zubavichus, Y.V.; Gaskov, A.M.; |
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Title |
Role of PdOx and RuOy clusters in oxygen exchange between nanocrystalline tin dioxide and the gas phase |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
117 |
Issue |
45 |
Pages ![sorted by First Page field, ascending order (up)](img/sort_asc.gif) |
23858-23867 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
The effect of palladium- and ruthenium-based clusters on nanocrystalline tin dioxide interaction with oxygen was studied by temperature-programmed oxygen isotopic exchange with mass-spectrometry detection. The modification of aqueous sol-gel prepared SnO2 by palladium and, to a larger extent, by ruthenium, increases surface oxygen concentration on the materials. The revealed effects on oxygen exchange-lowering the threshold temperature, separation of surface oxygen contribution to the process, increase of heteroexchange rate and oxygen diffusion coefficient, decrease of activation energies of exchange and diffusion-were more intensive for Ru-modified SnO2 than in the case of SnO2/Pd. The superior promoting activity of ruthenium on tin dioxide interaction with oxygen was interpreted by favoring the dissociative O-2 adsorption and increasing the oxygen mobility, taking into account the structure and chemical composition of the modifier clusters. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000327110500046 |
Publication Date |
2013-10-04 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
4.536 |
Times cited |
20 |
Open Access |
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Notes |
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Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
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Call Number |
UA @ lucian @ c:irua:112706 |
Serial |
2924 |
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Permanent link to this record |
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Author |
Sanchez-Iglesias, A.; Jenkinson, K.; Bals, S.; Liz-Marzan, L.M. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Kinetic regulation of the synthesis of pentatwinned gold nanorods below room temperature |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
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Volume |
125 |
Issue |
43 |
Pages ![sorted by First Page field, ascending order (up)](img/sort_asc.gif) |
23937-23944 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
The synthesis of gold nanorods requires the presence of symmetry-breaking and shape-directing additives, among which bromide ions and quaternary ammonium surfactants have been reported as essential. As a result, hexadecyltrimethylammonium bromide (CTAB) has been selected as the most efficient surfactant to direct anisotropic growth. One of the difficulties arising from this selection is the low solubility of CTAB in water at room temperature, and therefore the seeded growth of gold nanorods is usually performed at 25 degrees C or above, which has restricted so far the analysis of kinetic effects derived from lower temperatures. We report a systematic study of the synthesis of gold nanorods from pentatwinned seeds using hexadecyltrimethylammonium chloride (CTAC) as the principal surfactant and a low concentration of bromide as shape-directing agent. Under these conditions, the synthesis can be performed at temperatures as low as 8 degrees C, and the corresponding kinetic effects can be studied, resulting in temperature-controlled aspect ratio tunability. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000716453300038 |
Publication Date |
2021-10-23 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.536 |
Times cited |
6 |
Open Access |
OpenAccess |
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Notes |
realnano; sygmaSB; This work was supported by the National Science Foundation (NSF) under award NSF CHE-1808502 (P.C. and I.J.). This work made use of the EPIC facility of Northwestern University's NUANCE Center, which has received support from the SHyNE Resource (NSF ECCS-2025633), the IIN, and Northwestern's MRSEC program (NSF DMR-1720139). D.A E. and S.B. acknowledge funding from the European Research Council under the European Union's Horizon 2020 research and innovation program (ERC Consolidator Grants No. 815128 REALNANO and Grant Agreement No. 731019 EUSMI). |
Approved |
Most recent IF: 4.536 |
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Call Number |
UA @ admin @ c:irua:184104 |
Serial |
6868 |
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Permanent link to this record |
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Author |
Trenchev, G.; Kolev, S.; Wang, W.; Ramakers, M.; Bogaerts, A. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
CO2Conversion in a Gliding Arc Plasmatron: Multidimensional Modeling for Improved Efficiency |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
121 |
Issue |
44 |
Pages ![sorted by First Page field, ascending order (up)](img/sort_asc.gif) |
24470-24479 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The gliding arc plasmatron (GAP) is a highly efficient atmospheric plasma source, which is very promising for CO2 conversion applications. To understand its operation principles and to improve its application, we present here comprehensive modeling results, obtained by means of computational fluid dynamics simulations and plasma modeling. Because of the complexity of the CO2 plasma, a full 3D plasma model would be computationally impractical. Therefore, we combine a 3D turbulent gas flow model with a 2D plasma and gas heating model in order to calculate the plasma parameters and CO2 conversion characteristics. In addition, a complete 3D gas flow and plasma model with simplified argon chemistry is used to evaluate the gliding arc evolution in space and time. The calculated values are compared with experimental data from literature as much as possible in order to validate the model. The insights obtained in this study are very helpful for improving the application of CO2 conversion, as they allow us to identify the limiting factors in the performance, based on which solutions can be provided on how to further improve the capabilities of CO2 conversion in the GAP. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000415140400014 |
Publication Date |
2017-11-09 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
4.536 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
H2020 Marie Sklodowska-Curie Actions, 657304 ; Fonds Wetenschappelijk Onderzoek, 11U5316N G038316N ; |
Approved |
Most recent IF: 4.536 |
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Call Number |
PLASMANT @ plasmant @c:irua:147193 |
Serial |
4765 |
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Permanent link to this record |
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Author |
Khalilov, U.; Neyts, E.C.; Pourtois, G.; van Duin, A.C.T. |
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Title |
Can we control the thickness of ultrathin silica layers by hyperthermal silicon oxidation at room temperature? |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
115 |
Issue |
50 |
Pages ![sorted by First Page field, ascending order (up)](img/sort_asc.gif) |
24839-24848 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Using reactive molecular dynamics simulations by means of the ReaxFF potential, we studied the growth mechanism of ultrathin silica (SiO2) layers during hyperthermal oxidation at room temperature. Oxidation of Si(100){2 × 1} surfaces by both atomic and molecular oxygen was investigated in the energy range 15 eV. The oxidation mechanism, which differs from thermal oxidation, is discussed. In the case of oxidation by molecular O2, silica is quickly formed and the thickness of the formed layers remains limited compared to oxidation by atomic oxygen. The Si/SiO2 interfaces are analyzed in terms of partial charges and angle distributions. The obtained structures of the ultrathin SiO2 films are amorphous, including some intrinsic defects. This study is important for the fabrication of silica-based devices in the micro- and nanoelectronics industry, and more specifically for the fabrication of metal oxide semiconductor devices. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000297947700050 |
Publication Date |
2011-11-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
4.536 |
Times cited |
36 |
Open Access |
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|
Notes |
|
Approved |
Most recent IF: 4.536; 2011 IF: 4.805 |
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Call Number |
UA @ lucian @ c:irua:94303 |
Serial |
273 |
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Permanent link to this record |
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Author |
Euan-Diaz, E.; Herrera-Velarde, S.; Misko, V.R.; Peeters, F.M.; Castaneda-Priego, R. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Structural transitions and long-time self-diffusion of interacting colloids confined by a parabolic potential |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
142 |
Issue |
142 |
Pages ![sorted by First Page field, ascending order (up)](img/sort_asc.gif) |
024902 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We report on the ordering and dynamics of interacting colloidal particles confined by a parabolic potential. By means of Brownian dynamics simulations, we find that by varying the magnitude of the trap stiffness, it is possible to control the dimension of the system and, thus, explore both the structural transitions and the long-time self-diffusion coefficient as a function of the degree of confinement. We particularly study the structural ordering in the directions perpendicular and parallel to the confinement. Further analysis of the local distribution of the first-neighbors layer allows us to identify the different structural phases induced by the parabolic potential. These results are summarized in a structural state diagram that describes the way in which the colloidal suspension undergoes a structural re-ordering while increasing the confinement. To fully understand the particle dynamics, we take into account hydrodynamic interactions between colloids; the parabolic potential constricts the available space for the colloids, but it does not act on the solvent. Our findings show a non-linear behavior of the long-time self-diffusion coefficient that is associated to the structural transitions induced by the external field. (C) 2015 AIP Publishing LLC. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000348129700053 |
Publication Date |
2015-01-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606;1089-7690; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
7 |
Open Access |
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|
Notes |
; This work was partially supported by the “Odysseus” Program of the Flemish Government, the Flemish Science Foundation (FWO-Vl), PIFI 3.4 – PROMEP, and CONACyT (Grant Nos. 61418/2007, 102339/2008, Ph.D. scholarship 230171/2010). R.C.-P. also acknowledges financial support provided by the Marcos Moshinsky fellowship 2013-2014. The authors also thank to the General Coordination of Information and Communications Technologies (CGSTIC) at Cinvestav for providing HPC resources on the Hybrid Cluster Super-computer Xiuhcoatl, which have contributed partially to the research results reported in this paper. ; |
Approved |
Most recent IF: 2.965; 2015 IF: 2.952 |
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Call Number |
c:irua:123832 |
Serial |
3267 |
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Permanent link to this record |
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Author |
De Bie, C.; van Dijk, J.; Bogaerts, A. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
CO2Hydrogenation in a Dielectric Barrier Discharge Plasma Revealed |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
120 |
Issue |
120 |
Pages ![sorted by First Page field, ascending order (up)](img/sort_asc.gif) |
25210-25224 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The hydrogenation of carbon dioxide in a dielectric barrier discharge plasma is studied with a one-dimensional fluid model. The spatially averaged densities of the most important end products formed in the CO2/H2 mixture are determined as a function of the initial gas mixing ratio. CO and H2O are found to be present at the highest densities and to a lower content also CH4, C2H6, CH2O, CH3OH, O2, and some other higher hydrocarbons and oxygenates. The main underlying reaction
pathways for the conversion of the inlet gases and the formation of CO, CH4, CH2O, and CH3OH are pointed out for various gas mixing ratios. The CO2 conversion and the production of value added products is found to be quite low, also in comparison to a CO2/CH4 mixture, and this can be explained by the model. |
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Wos |
000387737900007 |
Publication Date |
2016-11-10 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
16 |
Open Access |
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Notes |
Federaal Wetenschapsbeleid; Fonds Wetenschappelijk Onderzoek; |
Approved |
Most recent IF: 4.536 |
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Call Number |
PLASMANT @ plasmant @ c:irua:140082 c:irua:139167 |
Serial |
4414 |
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Permanent link to this record |
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Author |
Chaney, G.; Cakir, D.; Peeters, F.M.; Ataca, C. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Stability of adsorption of Mg and Na on sulfur-functionalized MXenes |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
23 |
Issue |
44 |
Pages ![sorted by First Page field, ascending order (up)](img/sort_asc.gif) |
25424-25433 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Two-dimensional materials composed of transition metal carbides and nitrides (MXenes) are poised to revolutionize energy conversion and storage. In this work, we used density functional theory (DFT) to investigate the adsorption of Mg and Na adatoms on five M2CS2 monolayers (where M = Mo, Nb, Ti, V, and Zr) for battery applications. We assessed the stability of the adatom (i.e. Na and Mg)-monolayer systems by calculating adsorption and formation energies, as well as voltages as a function of surface coverage. For instance, we found that Mo2CS2 cannot support a full layer of Na nor even a single Mg atom. Na and Mg exhibit the strongest binding on Zr2CS2, followed by Ti2CS2, Nb2CS2 and V2CS2. Using the nudged elastic band method (NEB), we computed promising diffusion barriers for both dilute and nearly full ion surface coverage cases. In the dilute ion adsorption case, a single Mg and Na atom on Ti2CS2 experience similar to 0.47 eV and similar to 0.10 eV diffusion barriers between the lowest energy sites, respectively. For a nearly full surface coverage, a Na ion moving on Ti2CS2 experiences a similar to 0.33 eV energy barrier, implying a concentration-dependent diffusion barrier. Our molecular dynamics results indicate that the three (one) layers (layer) of the Mg (Na) ion on both surfaces of Ti2CS2 remain stable at T = 300 K. While, according to voltage calculations, Zr2CS2 can store Na up to three atomic layers, our MD simulations predict that the outermost layers detach from the Zr2CS2 monolayer due to the weak interaction between Na ions and the monolayer. This suggests that MD simulations are essential to confirm the stability of an ion-electrode system – an insight that is mostly absent in previous studies. |
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Wos |
000716024400001 |
Publication Date |
2021-10-22 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
7 |
Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:184075 |
Serial |
7020 |
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Permanent link to this record |
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Author |
Canossa, S.; Ferrari, E.; Sippel, P.; Fischer, J.K.H.; Pfattner, R.; Frison, R.; Masino, M.; Mas-Torrent, M.; Lunkenheimer, P.; Rovira, C.; Girlando, A. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Tetramethylbenzidine-TetrafluoroTCNQ (TMB-TCNQF(4)) : a narrow-gap semiconducting salt with room-temperature relaxor ferroelectric behavior |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
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Volume |
125 |
Issue |
46 |
Pages ![sorted by First Page field, ascending order (up)](img/sort_asc.gif) |
25816-25824 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
We present an extension and revision of the spectroscopic and structural data of the mixed-stack charge-transfer (CT) crystal 3,3 ',5,5 '-tetramethylbenzidine-tetrafluorotetracyano-quinodimethane (TMB-TCNQF4), associated with new electric and dielectric measurements. Refinement of synchrotron structural data at low temperature has led to revise the previously reported C2/m structure. The revised structure is P2(1)/m, with two dimerized stacks per unit cell, and is consistent with the low temperature vibrational data. However, polarized Raman data in the low-frequency region also indicate that by increasing temperature above 200 K, the structure presents an increasing degree of disorder, mainly along the stack axis. X-ray diffraction data at room temperature have confirmed that the correct structure is P2(1)/ m -no phase transitions -but did not allow substantiating the presence of disorder. On the other hand, dielectric measurements have evidenced a typical relaxor ferroelectric behavior already at room temperature, with a peak in the real part of dielectric constant epsilon'(T,v) around 200 K and 0.1 Hz. The relaxor behavior is explained in terms of the presence of spin solitons separating domains of opposite polarity that yield to ferroelectric nanodomains. TMB-TCNQF(4) is confirmed to be a narrow-gap band semiconductor (Ea similar to 0.3 eV) with a room-temperature conductivity of similar to 10(-4) Omega(-1) cm(-1). |
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Wos |
000731170500008 |
Publication Date |
0000-00-00 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447; 1932-7455 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
A.G. thanks Prof. Pascale Foury-Leylekian for very helpful discussions about the crystallographic issues. R.F. thanks Prof. Anthony Linden for his help in the X-ray diffraction data collection. J.K.H.F. and P.L. acknowledge funding from the Deutsche Forschungsgemeinschaft (DFG) via the Transregional Collaborative Research Center TRR80 (Augsburg, Munich). R.P. and M.M.-T. acknowledge support from the Marie Curie Cofund, Beatriu de Pinós Fellowships (Grant nos. AGAUR 2017 BP 00064). This work was also supported by the Spanish Ministry project GENESIS PID2019-111682RBI00, the “Severo Ochoa” Programme for Centers of Excellence in R&D (FUNFUTURE, CEX2019-000917-S), and the Generalitat de Catalunya (2017-SGR-918). The Elettra Synchrotron (CNR Trieste) is acknowledged for granting the beamtime at the single-crystal diffraction beamline XRD1 (Proposal ID 20185483). In Parma, the work has benefited from the equipment and support of the COMP-HUB Initiative, funded by the “Departments of Excellence” program of the |
Approved |
Most recent IF: 4.536 |
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Call Number |
UA @ admin @ c:irua:184866 |
Serial |
7066 |
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Permanent link to this record |
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Author |
Michiels, R.; Engelmann, Y.; Bogaerts, A. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Plasma Catalysis for CO2Hydrogenation: Unlocking New Pathways toward CH3OH |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
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Volume |
124 |
Issue |
47 |
Pages ![sorted by First Page field, ascending order (up)](img/sort_asc.gif) |
25859-25872 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT) |
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Abstract |
We developed a microkinetic model to reveal the effects of plasma-generated radicals, intermediates, and vibrationally excited species on the catalytic hydrogenation of CO2 to CH3OH on a Cu(111) surface. As a benchmark, we first present the mechanisms of thermal catalytic CH3OH formation. Our model predicts that the reverse water-gas shift reaction followed by CO hydrogenation, together with the formate path, mainly contribute to CH3OH formation in thermal catalysis. Adding plasma-generated radicals and intermediates results in a higher CH3OH turnover frequency (TOF) by six to seven orders of magnitude, showing the potential of plasma-catalytic CO2 hydrogenation into CH3OH, in accordance with the literature. In addition, CO2 vibrational excitation further increases the CH3OH TOF, but the effect is limited due to relatively low vibrational temperatures under typical plasma catalysis conditions. The predicted increase in CH3OH formation by plasma catalysis is mainly attributed to the increased importance of the formate path. In addition, the conversion of plasma-generated CO to HCO* and subsequent HCOO* or H2CO* formation contribute to CH3OH formation. Both pathways bypass the HCOO* formation from CO2, which is the main bottleneck in the process. Hence, our model points toward the important role of CO, but also O, OH, and H radicals, as they influence the reactions that consume CO2 and CO. In addition, our model reveals that the H pressure should not be smaller than ca. half of the O pressure in the plasma as this would cause O* poisoning, which would result in very small product TOFs. Thus, plasma conditions should be targeted with a high CO and H content as this is favorable for CH3OH formation, while the O content should be minimized. |
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Wos |
000595545800023 |
Publication Date |
2020-11-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
|
Open Access |
Not_Open_Access: Available from 15.07.2021 |
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Notes |
Universiteit Antwerpen; Fonds Wetenschappelijk Onderzoek, 1114921N ; H2020 European Research Council, 810182 ; We acknowledge the financial support from the Fund for Scientific Research (FWO-Vlaanderen; grant ID 1114921N) and from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement no. 810182 − SCOPE ERC Synergy project) as well as from the DOC-PRO3 and the TOPBOF projects of the University of Antwerp. |
Approved |
Most recent IF: 3.7; 2020 IF: 4.536 |
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Call Number |
PLASMANT @ plasmant @c:irua:173864 |
Serial |
6443 |
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Permanent link to this record |
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Author |
Vermeiren, V.; Bogaerts, A. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Supersonic Microwave Plasma: Potential and Limitations for Energy-Efficient CO2Conversion |
Type |
A1 Journal Article |
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Year |
2018 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
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Volume |
122 |
Issue |
45 |
Pages ![sorted by First Page field, ascending order (up)](img/sort_asc.gif) |
25869-25881 |
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Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
Supersonic flows provide a high thermodynamic
nonequilibrium, which is crucial for energy-efficient conversion of
CO 2 in microwave plasmas and are therefore of great interest.
However, the effect of the flow on the chemical reactions is poorly
understood. In this work, we present a combined flow and plasma
chemical kinetics model of a microwave CO 2 plasma in a Laval
nozzle setup. The effects of the flow field on the different dissociation
and recombination mechanisms, the vibrational distribution, and the
vibrational transfer mechanism are discussed. In addition, the effect
of experimental parameters, like position of power deposition, outlet
pressure, and specific energy input, on the CO 2 conversion and
energy efficiency is examined. The short residence time of the gas in
the plasma region, the shockwave, and the maximum critical heat,
and thus power, that can be added to the flow to avoid thermal
choking are the main obstacles to reaching high energy efficiencies. |
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Wos |
000451101400016 |
Publication Date |
2018-11-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
5 |
Open Access |
Not_Open_Access |
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Notes |
Fonds Wetenschappelijk Onderzoek, G.0383.16N ; |
Approved |
Most recent IF: 4.536 |
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Call Number |
PLASMANT @ plasmant @c:irua:155412 |
Serial |
5070 |
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Permanent link to this record |
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Author |
Zhang, Y.-R.; Neyts, E.C.; Bogaerts, A. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Influence of the Material Dielectric Constant on Plasma Generation inside Catalyst Pores |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
120 |
Issue |
120 |
Pages ![sorted by First Page field, ascending order (up)](img/sort_asc.gif) |
25923-25934 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Plasma catalysis is gaining increasing interest for various environmental applications, but the crucial question is whether plasma can be created inside catalyst pores and under which conditions. In practice, various catalytic support materials are used, with various dielectric constants. We investigate here the influence of the dielectric constant on the plasma properties inside catalyst pores and in the sheath in front of the pores, for various pore sizes. The calculations are performed by a two-dimensional fluid model for an atmospheric pressure dielectric barrier discharge in helium. The electron impact ionization rate, electron temperature, electron and ion density, as well as the potential distribution and surface charge density, are analyzed for a better understanding of the discharge behavior inside catalyst pores. The results indicate that, in a 100 μm pore, the electron impact ionization in the pore, which is characteristic for the plasma generation inside the pore, is greatly enhanced for dielectric constants below 300. Smaller pore sizes only yield enhanced ionization for smaller dielectric constants, i.e., up to εr = 200, 150, and 50 for pore sizes of 50, 30, and 10 μm. Thus, the most common catalyst supports, i.e., Al2O3 and SiO2, which have dielectric constants around εr = 8−11 and 4.2, respectively, should allow more easily that microdischarges can be formed inside catalyst pores, even for smaller pore sizes. On the other hand, ferroelectric materials with dielectric constants above 300 never seem to yield plasma enhancement inside catalyst pores, not even for 100 μm pore sizes. Furthermore, it is clear that the dielectric constant of the material has a large effect on the extent of plasma enhancement inside the catalyst pores, especially in the range between εr = 4 and εr = 200. The obtained results are explained in detail based on the surface charge density at the pore walls,
and the potential distribution and electron temperature inside and above the pores. The results obtained with this model are
important for plasma catalysis, as the production plasma species in catalyst pores might affect the catalyst properties, and thus
improve the applications of plasma catalysis. |
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Place of Publication |
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Wos |
000388429100029 |
Publication Date |
2016-11-17 |
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Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
34 |
Open Access |
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Notes |
This work was supported by the Fund for Scientific Research Flanders (FWO) (Grant G.0217.14N), the National Natural Science Foundation of China (Grant 11405019), and the China Postdoctoral Science Foundation (Grant 2015T80244). This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the University of Antwerp. |
Approved |
Most recent IF: 4.536 |
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Call Number |
PLASMANT @ plasmant @ c:irua:138602 |
Serial |
4319 |
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Permanent link to this record |
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Author |
Sirotina, A.P.; Callaert, C.; Volykhov, A.A.; Frolov, A.S.; Sanchez-Barriga, J.; Knop-Gericke, A.; Hadermann, J.; Yashina, L.V. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Mechanistic studies of gas reactions with multicomponent solids : what can we learn by combining NAP XPS and atomic resolution STEM/EDX? |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
123 |
Issue |
43 |
Pages ![sorted by First Page field, ascending order (up)](img/sort_asc.gif) |
26201-26210 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Rapid development of experimental techniques has enabled real time studies of solid gas reactions at the level reaching the atomic scale. In the present paper, we focus on a combination of atomic resolution STEM/EDX, which visualizes the reaction zone, and near ambient pressure (NAP) XPS, which collects information for a surface layer of variable thickness under reaction conditions. We compare the behavior of two affined topological insulators, Bi2Te3 and Sb2Te3. We used a simple reaction with molecular oxygen occurring at 298 K, which is of practical importance to avoid material degradation. Despite certain limitations, a combination of in situ XPS and ex situ cross-sectional STEM/EDX allowed us to obtain a self-consistent picture of the solid gas reaction mechanism for oxidation of Sb2Te3 and Bi2Te3 crystals, which includes component redistribution between the oxide and the subsurface layer and Te segregation with formation of a thin ordered layer at the interface. The process is multistep in case of both compounds. At the very beginning of the oxidation process the reactivity is determined by the energy benefit of the corresponding element oxygen bond formation. Further in the oxidation process, the behavior of these two compounds becomes similar and features component redistribution between the oxide and the subsurface layer. |
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Wos |
000493865700019 |
Publication Date |
2019-10-03 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447; 1932-7455 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 4.536 |
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Call Number |
UA @ admin @ c:irua:164664 |
Serial |
6310 |
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Permanent link to this record |
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Author |
Altantzis, T.; Wang, D.; Kadu, A.; van Blaaderen, A.; Bals, S. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Optimized 3D Reconstruction of Large, Compact Assemblies of Metallic Nanoparticles |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
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Volume |
125 |
Issue |
47 |
Pages ![sorted by First Page field, ascending order (up)](img/sort_asc.gif) |
26240-26246 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT) |
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Abstract |
3D characterization of assemblies of nanoparticles is of great importance to determine their structure-property connection. Such investigations become increasingly more challenging when the assemblies become larger and more compact. In this paper, we propose an optimized approach for electron tomography to minimize artefacts related to beam broadening in High Angle Annular Dark-Field Scanning Transmission Electron Microscopy mode. These artefacts are typically present at one side of the reconstructed 3D data set for thick nanoparticle assemblies. To overcome this problem, we propose a procedure in which two tomographic tilt series of the same sample are acquired. After acquiring the first series, the sample is flipped over 180o, and a second tilt series is acquired. By merging the two reconstructions, blurring in the reconstructed volume is minimized. Next, this approach is combined with an advanced three-dimensional reconstruction algorithm yielding quantitative structural information. Here, the approach is applied to a thick and compact assembly of spherical Au nanoparticles, but the methodology can we used to investigate a broad range of samples. |
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Place of Publication |
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Language |
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Wos |
000752810100031 |
Publication Date |
2021-12-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
4 |
Open Access |
OpenAccess |
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Notes |
This work was supported by the European Research Council (grant No. 815128−REALNANO to S.B.). T.A. acknowledges the University of Antwerp Research fund (BOF). D.W. and A.v.B. acknowledge partial financial support from the European Research Council under the European Union’s Seventh Framework Program (FP-2007-2013)/ERC Advanced Grant Agreement 291667 HierarSACol. D.W. acknowledges an Individual Fellowship funded by the Marie Sklodowska-Curie Actions (MSCA) in Horizon 2020 program (grant 894254 SuprAtom).; sygmaSB |
Approved |
Most recent IF: 4.536 |
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Call Number |
EMAT @ emat @c:irua:185224 |
Serial |
6904 |
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Permanent link to this record |
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Author |
Watson, G.; Kummamuru, N.B.; Verbruggen, S.W.; Perreault, P.; Houlleberghs, M.; Martens, J.; Breynaert, E.; Van Der Voort, P. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Engineering of hollow periodic mesoporous organosilica nanorods for augmented hydrogen clathrate formation |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Journal of materials chemistry A : materials for energy and sustainability |
Abbreviated Journal |
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Volume |
11 |
Issue |
47 |
Pages ![sorted by First Page field, ascending order (up)](img/sort_asc.gif) |
26265-26276 |
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Keywords |
A1 Journal article; Engineering sciences. Technology |
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Abstract |
Hydrogen (H2) storage, in the form of clathrate hydrates, has emerged as an attractive alternative to classical storage methods like compression or liquefaction. Nevertheless, the sluggish enclathration kinetics along with low gas storage capacities in bulk systems is currently impeding the progress of this technology. To this end, unstirred systems coupled with porous materials have been shown to tackle the aforementioned drawbacks. In line with this approach, the present study explores the use of hydrophobic periodic organosilica nanoparticles, later denoted as hollow ring-PMO (HRPMO), for H2 storage as clathrate hydrates under mild operating conditions (5.56 mol% THF, 7 MPa, and 265–273 K). The surface of the HRPMO nanoparticles was carefully decorated/functionalized with THF-like moieties, which are well-known promoter agents in clathrate formation when applied in classical, homogeneous systems. The study showed that, while the non-functionalized HRPMO can facilitate the formation of binary H2-THF clathrates, the incorporation of surface-bound promotor structures enhances this process. More intriguingly, tuning the concentration of these surface-bound promotor agents on the HRPMO led to a notable effect on solid-state H2 storage capacities. An increase of 3% in H2 storage capacity, equivalent to 0.26 wt%, along with a substantial increase of up to 28% in clathrate growth kinetics, was observed when an optimal loading of 0.14 mmol g−1 of promoter agent was integrated into the HRPMO framework. Overall, the findings from this study highlight that such tuning effects in the solid-state have the potential to significantly boost hydrate formation/growth kinetics and H2 storage capacities, thereby opening new avenues for the ongoing development of H2 clathrates in industrial applications. |
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Wos |
001108752600001 |
Publication Date |
2023-11-24 |
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Edition |
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ISSN |
2050-7488; 2050-7496 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.9 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 11.9; 2023 IF: 8.867 |
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Call Number |
UA @ admin @ c:irua:201007 |
Serial |
9031 |
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Permanent link to this record |
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Author |
Kus, M.; Altantzis, T.; Vercauteren, S.; Caretti, I.; Leenaerts, O.; Batenburg, K.J.; Mertens, M.; Meynen, V.; Partoens, B.; Van Doorslaer, S.; Bals, S.; Cool, P. |
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Title |
Mechanistic Insight into the Photocatalytic Working of Fluorinated Anatase {001} Nanosheets |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
121 |
Issue |
121 |
Pages ![sorted by First Page field, ascending order (up)](img/sort_asc.gif) |
26275-26286 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Laboratory of adsorption and catalysis (LADCA) |
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Abstract |
Anatase nanosheets with exposed {001} facets
have gained increasing interest for photocatalytic applications. To
fully understand the structure-to-activity relation, combined
experimental and computational methods have been exploited.
Anatase nanosheets were prepared under hydrothermal conditions
in the presence of fluorine ions. High resolution scanning
transmission electron microscopy was used to fully characterize
the synthesized material, confirming the TiO2 nanosheet
morphology. Moreover, the surface structure and composition
of a single nanosheet could be determined by annular bright-field
scanning transmission electron microscopy (ABF-STEM) and
STEM electron energy loss spectroscopy (STEM-EELS). The photocatalytic activity was tested for the decomposition of organic
dyes rhodamine 6G and methyl orange and compared to a reference TiO2 anatase sample. The anatase nanosheets with exposed
{001} facets revealed a significantly lower photocatalytic activity compared to the reference. In order to understand the
mechanism for the catalytic performance, and to investigate the role of the presence of F−, light-induced electron paramagnetic
resonance (EPR) experiments were performed. The EPR results are in agreement with TEM, proving the presence of Ti3+
species close to the surface of the sample and allowing the analysis of the photoinduced formation of paramagnetic species.
Further, ab initio calculations of the anisotropic effective mass of electrons and electron holes in anatase show a very high effective
mass of electrons in the [001] direction, having a negative impact on the mobility of electrons toward the {001} surface and thus
the photocatalysis. Finally, motivated by the experimental results that indicate the presence of fluorine atoms at the surface, we
performed ab initio calculations to determine the position of the band edges in anatase slabs with different terminations of the
{001} surface. The presence of fluorine atoms near the surface is shown to strongly shift down the band edges, which indicates
another reason why it can be expected that the prepared samples with a large amount of {001} surface, but with fluorine atoms
near the surface, show only a low photocatalytic activity. |
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Wos |
000417228500017 |
Publication Date |
2017-11-30 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
20 |
Open Access |
OpenAccess |
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Notes |
The authors acknowledge the University of Antwerp for financial support in the frame of a GOA project. S.B. acknowledges funding from the European Research Council under the Seventh Framework Program (FP7), ERC Grant No. 335078 COLOURATOM. S.V.D. and V.M. acknowledge funding from the Fund for Scientific Research-Flanders (G.0687.13). T.A. acknowledges financial support from the Research Foundation Flanders (FWO, Belgium) through a postdoctoral grant. (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); saraecas; ECAS_Sara; |
Approved |
Most recent IF: 4.536 |
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Call Number |
EMAT @ emat @c:irua:147240UA @ admin @ c:irua:147240 |
Serial |
4771 |
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Permanent link to this record |
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Author |
Duran, T.A.; Šabani, D.; Milošević, M.V.; Sahin, H. |
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Title |
Experimental and theoretical investigation of synthesis and properties of dodecanethiol-functionalized MoS₂ |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
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Volume |
25 |
Issue |
40 |
Pages ![sorted by First Page field, ascending order (up)](img/sort_asc.gif) |
27141-27150 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Herein, we investigate the DDT (1-dodecanethiol) functionalization of exfoliated MoS2 by using experimental and theoretical tools. For the functionalization of MoS2, DDT treatment was incorporated into the conventional NMP (N-methyl pyrrolidone) exfoliation procedure. Afterward, it has been demonstrated that the functionalization process is successful through optical, morphological and theoretical analysis. The D, G and 2LA peaks seen in the Raman spectrum of exfoliated NMP-MoS2 particles, indicate the formation of graphitic species on MoS2 sheets. In addition, as the DDT ratio increases, the vacant sites on MoS2 sheets diminish. Moreover, at an optimized ratio of DDT-NMP, the maximum number of graphitic quantum dots (GQDs) is observed on MoS2 nanosheets. Specifically, the STEM and AFM data confirm that GQDs reside on the MoS2 nano-sheets and also that the particle size of the DDT-MoS2 is mostly fixed, while the NMP-MoS2 show many smaller and distributed sizes. The comparison of PL intensities of the NMP-MoS2 and DDT-MoS2 samples states a 10-fold increment is visible, and a 60-fold increment in NIR region photoluminescent properties. Moreover, our results lay out understanding and perceptions on the surface and edge chemistry of exfoliated MoS2 and open up more opportunities for MoS2 and GQD particles with broader applications. |
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Wos |
001076998800001 |
Publication Date |
2023-09-29 |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.3 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 3.3; 2023 IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:200284 |
Serial |
9033 |
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Author |
Buffière, M.; Zaghi, A.E.; Lenaers, N.; Batuk, M.; Khelifi, S.; Drijkoningen, J.; Hamon, J.; Stesmans, A.; Kepa, J.; Afanas’ev, V.V.; Hadermann, J.; D’Haen, J.; Manca, J.; Vleugels, J.; Meuris, M.; Poortmans, J.; |
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Title |
Effect of binder content in Cu-In-Se precursor ink on the physical and electrical properties of printed CuInSe2 solar cells |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
118 |
Issue |
47 |
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27201-27209 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Printed chalcopyrite thin films have attracted considerable attention in recent years due to their potential in the high-throughput production of photovoltaic devices. To improve the homogeneity of printed CuInSe2 (CISe) layers, chemical additives such as binder can be added to the precursor ink. In this contribution, we investigate the influence of the dicyandiamide (DCDA) content, used as a binder in the precursor ink, on the physical and electrical properties of printed CISe solar cells. It is shown that the use of the binder leads to a dense absorber, composed of large CISe grains close to the surface, while the bulk of the layer consists of CISe crystallites embedded in a CuxS particle based matrix, resulting from the limited sintering of the precursor in this region. The expected additional carbon contamination of the CISe layer due to the addition of the binder appears to be limited, and the optical properties of the CISe layer are similar to the reference sample without additive. The electrical characterization of the corresponding CISe/CdS solar cells shows a degradation of the efficiency of the devices, due to a modification in the predominant recombination mechanisms and a limitation of the space charge region width when using the binder; both effects could be explained by the inhomogeneity of the bulk of the CISe absorber and high defect density at the CISe/CuxS-based matrix interface. |
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Place of Publication |
Washington, D.C. |
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Wos |
000345722400003 |
Publication Date |
2014-11-06 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447;1932-7455; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
4 |
Open Access |
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Notes |
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Approved |
Most recent IF: 4.536; 2014 IF: 4.772 |
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Call Number |
UA @ lucian @ c:irua:121332 |
Serial |
801 |
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Permanent link to this record |
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Author |
Çakir, D.; Peeters, F.M. |
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Title |
Fluorographane : a promising material for bipolar doping of MoS2 |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
17 |
Issue |
17 |
Pages ![sorted by First Page field, ascending order (up)](img/sort_asc.gif) |
27636-27641 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using first principles calculations we investigate the structural and electronic properties of interfaces between fluorographane and MoS2. Unsymmetrical functionalization of graphene with H and F results in an intrinsic dipole moment perpendicular to the plane of the buckled graphene skeleton. Depending on the orientation of this dipole moment, the electronic properties of a physically absorbed MoS2 monolayer can be switched from n-to p-type or vice versa. We show that one can realize vanishing n-type/p-type Schottky barrier heights when contacting MoS2 to fluorographane. By applying a perpendicular electric field, the size of the Schottky barrier and the degree of doping can be tuned. Our calculations indicate that a fluorographane monolayer is a promising candidate for bipolar doping of MoS2, which is vital in the design of novel technological applications based on two-dimensional materials. |
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Place of Publication |
Cambridge |
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Wos |
000363193800043 |
Publication Date |
2015-09-25 |
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Edition |
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ISSN |
1463-9076 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
7 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRGrid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. ; |
Approved |
Most recent IF: 4.123; 2015 IF: 4.493 |
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Call Number |
UA @ lucian @ c:irua:129477 |
Serial |
4182 |
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Permanent link to this record |
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Author |
Kang, J.; Sahin, H.; Peeters, F.M. |
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Title |
Mechanical properties of monolayer sulphides : a comparative study between MoS2, HfS2 and TiS3 |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
17 |
Issue |
17 |
Pages ![sorted by First Page field, ascending order (up)](img/sort_asc.gif) |
27742-27749 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The in-plane stiffness (C), Poisson's ratio (nu), Young's modulus and ultimate strength (sigma) along two different crystallographic orientations are calculated for the single layer crystals: MoS2, HfS2 and TiS3 in 1H, 1T and monoclinic phases. We find that MoS2 and HfS2 have isotropic in-plane stiffnesses of 124.24 N m(-1) and 79.86 N m(-1), respectively. While for TiS3 the in-plane stiffness is highly anisotropic due to its monoclinic structure, with C-x = 83.33 N m(-1) and C-y = 133.56 N m(-1) (x and y are parallel to its longer and shorter in-plane lattice vectors.). HfS2 which is in the 1T phase has the smallest anisotropy in its ultimate strength, whereas TiS3 in the monoclinic phase has the largest. Along the armchair direction MoS2 has the largest sigma of 23.48 GPa, whereas along y TiS3 has the largest sigma of 18.32 GPa. We have further analyzed the band gap response of these materials under uniaxial tensile strain, and find that they exhibit different behavior. Along both armchair and zigzag directions, the band gap of MoS2 (HfS2) decreases (increases) as strain increases, and the response is almost isotropic. For TiS3, the band gap decreases when strain is along x, while if strain is along y, the band gap increases first and then decreases beyond a threshold strain value. The different characteristics observed in these sulphides with different structures shed light on the relationship between the structure and properties, which is useful for applications in nanotechnology. |
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Place of Publication |
Cambridge |
Editor |
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Wos |
000363193800055 |
Publication Date |
2015-09-25 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
83 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Super-computer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus-Long Marie Curie Fellowship, and J.K. by a FWO Pegasus-Short Marie Curie Fellowship. ; |
Approved |
Most recent IF: 4.123; 2015 IF: 4.493 |
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Call Number |
UA @ lucian @ c:irua:129478 |
Serial |
4204 |
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Permanent link to this record |