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Author |
Shirazi, M.; Bogaerts, A.; Neyts, E.C. |
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Title |
A DFT study of H-dissolution into the bulk of a crystalline Ni(111) surface: a chemical identifier for the reaction kinetics |
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 |
19 |
Pages |
19150-19158 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this study, we investigated the diffusion of H-atoms to the subsurface and their further diffusion into the bulk of a Ni(111) crystal by means of density functional theory calculations in the context of thermal and plasma-assisted catalysis. The H-atoms at the surface can originate from the dissociative adsorption of H2 or CH4 molecules, determining the surface H-coverage. When a threshold H-coverage is passed, corresponding to 1.00 ML for the crystalline Ni(111) surface, the surface-bound H-atoms start to diffuse to the subsurface. A similar threshold coverage is observed for the interstitial H-coverage. Once the interstitial sites are filled up with a coverage above 1.00 ML of H, dissolution of interstitial H-atoms to the layer below the interstitial sites will be initiated. Hence, by applying a high pressure or inducing a reactive plasma and high temperature, increasing the H-flux to the surface, a large amount of hydrogen can diffuse in a crystalline metal like Ni and can be absorbed. The formation of metal hydride may modify the entire reaction kinetics of the system. Equivalently, the H-atoms in the bulk can easily go back to the surface and release a large amount of heat. In a plasma process, H-atoms are formed in the plasma, and therefore the energy barrier for dissociative adsorption is dismissed, thus allowing achievement of the threshold coverage without applying a high pressure as in a thermal process. As a result, depending on the crystal plane and type of metal, a large number of H-atoms can be dissolved (absorbed) in the metal catalyst, explaining the high efficiency of plasma-assisted catalytic reactions. Here, the mechanism of H-dissolution is established as a chemical identifier for the investigation of the reaction kinetics of a chemical process. |
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Wos |
000406334300034 |
Publication Date |
2017-06-22 |
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Abbreviated Series Title |
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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 |
10 |
Open Access |
OpenAccess |
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Notes |
Financial support from the Reactive Atmospheric Plasma processIng – eDucation (RAPID) network, through the EU 7th Framework Programme (grant agreement no. 606889), is gratefully acknowledged. The calculations were performed 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 Universiteit Antwerpen. |
Approved |
Most recent IF: 4.123 |
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Call Number |
PLASMANT @ plasmant @ c:irua:144794 |
Serial |
4633 |
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Author |
Dabaghmanesh, S.; Sarmadian, N.; Neyts, E.C.; Partoens, B. |
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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 |
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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Author |
Momot, A.; Amini, M.N.; Reekmans, G.; Lamoen, D.; Partoens, B.; Slocombe, D.R.; Elen, K.; Adriaensens, P.; Hardy, A.; Van Bael, M.K. |
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Title |
A novel explanation for the increased conductivity in annealed Al-doped ZnO: an insight into migration of aluminum and displacement of zinc |
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 |
40 |
Pages |
27866-27877 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
A combined experimental and first-principles study is performed to study the origin of conductivity in
ZnO:Al nanoparticles synthesized under controlled conditions via a reflux route using benzylamine as a
solvent. The experimental characterization of the samples by Raman, nuclear magnetic resonance (NMR)
and conductivity measurements indicates that upon annealing in nitrogen, the Al atoms at interstitial
positions migrate to the substitutional positions, creating at the same time Zn interstitials. We provide
evidence for the fact that the formed complex of AlZn and Zni corresponds to the origin of the Knight
shifted peak (KS) we observe in 27Al NMR. As far as we know, the role of this complex has not been
discussed in the literature to date. However, our first-principles calculations show that such a complex is
indeed energetically favoured over the isolated Al interstitial positions. In our calculations we also
address the charge state of the Al interstitials. Further, Zn interstitials can migrate from Al_Zn and possibly
also form Zn clusters, leading to the observed increased conductivity. |
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Wos |
000413290500073 |
Publication Date |
2017-10-09 |
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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 |
26 |
Open Access |
OpenAccess |
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Notes |
We want to thank the Interuniversity Attraction Poles Programme (P7/05) initiated by the Belgian Science Policy Office (BELSPO) for the financial support. We also acknowledge the Research Foundation Flanders (FWO-Vlaanderen) for support via the MULTIMAR WOG project and under project No. G018914. The computational parts were carried out using the HPC infrastructure at the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, supported financially by the Hercules foundation and the Flemish Government (EWI Department). |
Approved |
Most recent IF: 4.123 |
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Call Number |
EMAT @ emat @c:irua:146878 |
Serial |
4760 |
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Author |
Saniz, R.; Bekaert, J.; Partoens, B.; Lamoen, D. |
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Title |
Structural and electronic properties of defects at grain boundaries in CuInSe2 |
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 |
19 |
Pages |
14770-14780 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
We report on a first-principles study of the structural and electronic properties of a Sigma3 (112) grain boundary model in CuInSe2. The study focuses on a coherent, stoichiometry preserving, cation–Se terminated grain boundary, addressing the properties of the grain boundary as such, as well as the effect
of well known defects in CuInSe2. We show that in spite of its apparent simplicity, such a grain boundary exhibits a very rich phenomenology, providing an explanation for several of the experimentally observed properties of grain boundaries in CuInSe2 thin films. In particular, we show that the combined effect of Cu vacancies and cation antisites can result in the observed Cu depletion with no In enrichment at the grain boundaries. Furthermore, Cu vacancies are unlikely to produce a hole barrier at the grain boundaries, but Na may indeed have such an effect. We find that Na-on-Cu defects will tend to form abundantly at
the grain boundaries, and can provide a mechanism for the carrier depletion and/or type inversion experimentally reported. |
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Wos |
000403327200059 |
Publication Date |
2017-05-12 |
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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 |
12 |
Open Access |
OpenAccess |
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Notes |
We thank B. Schoeters for his assistance running the GBstudio software. We acknowledge the financial support of FWO-Vlaanderen through project G.0150.13. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by FWO-Vlaanderen and the Flemish Government-department EWI. |
Approved |
Most recent IF: 4.123 |
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Call Number |
EMAT @ emat @ c:irua:143869 |
Serial |
4577 |
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Author |
González-Rubio, G.; de Oliveira, T.M.; Altantzis, T.; La Porta, A.; Guerrero-Martínez, A.; Bals, S.; Scarabelli, L.; Liz-Marzán, L.M. |
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Title |
Disentangling the effect of seed size and crystal habit on gold nanoparticle seeded growth |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Chemical communications |
Abbreviated Journal |
Chem Commun |
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Volume |
53 |
Issue |
53 |
Pages |
11360-11363 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Oxidative etching was used to produce gold seeds of different sizes and crystal habits. Following detailed characterization, the seeds were grown under different conditions. Our results bring new insights toward understanding the effect of size and crystallinity on the growth of anisotropic particles, whilst identifying guidelines for the optimisation of new synthetic protocols of predesigned seeds. |
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Wos |
000412814900019 |
Publication Date |
2017-09-26 |
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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 |
1359-7345 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.319 |
Times cited |
29 |
Open Access |
OpenAccess |
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Notes |
This work was funded by the Spanish MINECO (grant # MAT2013-46101-R, Ramon y Cajal fellowship to A. G.-M. and FPI fellowship to G. G.-R.). Financial support is acknowledged from the European Commission (EUSMI, 731019). S. B. acknowledges financial support from the European Research Council (ERC Starting Grant # 335078-COLOURATOMS). T. A. acknowledges a postdoctoral grant from Research Foundation Flanders (FWO, Belgium). ECAS_Sara (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); |
Approved |
Most recent IF: 6.319 |
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Call Number |
EMAT @ emat @c:irua:146101UA @ admin @ c:irua:146101 |
Serial |
4734 |
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Author |
Wang, L.; Hu, Z.-Y.; Yang, X.-Y.; Zhang, B.-B.; Geng, W.; Van Tendeloo, G.; Su, B.-L. |
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Title |
Polydopamine nanocoated whole-cell asymmetric biocatalysts |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Chemical communications |
Abbreviated Journal |
Chem Commun |
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Volume |
53 |
Issue |
49 |
Pages |
6617-6620 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Our whole-cell biocatalyst with a polydopamine nanocoating shows high catalytic activity (5 times better productivity than the native cell) and reusability (84% of the initial yield after 5 batches, 8 times higher than the native cell) in asymmetric reduction. It also integrates with titania, silica, and magnetic nanoparticles for multi-functionalization. |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000403572100018 |
Publication Date |
2017-05-25 |
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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 |
1359-7345; 1364-548x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.319 |
Times cited |
15 |
Open Access |
OpenAccess |
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Notes |
; This work was supported by PCSIRT (IRT_15R52), NSFC (U1663225, U1662134, 51472190, 51611530672, 51503166), ISTCP (2015DFE52870), HPNSF (2016CFA033), CNPC (PPC2016007) and the China Scholarship Council (CSC). We thank Prof. Damien Hermand (URPhyM in UNamur) for help with cell culture, Ms Noelle Ninane (Narilis in UNamur) for help with CLSM characterization and Ms Siming Wu (WHUT) for help with magnetic property characterization. ; |
Approved |
Most recent IF: 6.319 |
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Call Number |
UA @ lucian @ c:irua:144185 |
Serial |
4681 |
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Author |
Hrdlickova Kuckova, S.; Hamidi-Asl, E.; Sofer, Z.; Marvan, P.; De Wael, K.; Sanyova, J.; Janssens, K. |
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Title |
A simplified protocol for usage of new immuno-SERS probes for detection of casein, collagens and ovalbumin in cross-sections of artworks |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Analytical methods |
Abbreviated Journal |
Anal Methods-Uk |
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Volume |
10 |
Issue |
9 |
Pages |
1054-1062 |
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Keywords |
A1 Journal article; Pharmacology. Therapy; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Although it is now relatively straightforward to identify protein binders in works of art, their proper localization within the corresponding layer still represents a significant analytical challenge. Until now, the identification of proteins has mainly been performed by peptide mass fingerprinting using mass spectrometric methods and their localization in polished paint cross-sections have been realized by optical microscopy via the use of fluorescent stain Sypro Ruby (SR). In this work we propose a simplified protocol for immuno-surface enhanced Raman scattering (immuno-SERS) using gold nanoparticles attached to biphenyl-4,4-dithiol (BPDT) as the SERS-nanotag. These nanoparticles are easily obtainable in the lab and have been used to label multilayered mock up samples prepared as cross-sections to estimate the detection limits of the suggested method. The layers contain egg, casein, and different animal glues binders (prepared in various ratios with linseed oil or a carbohydrate component) mixed with the pigments azurite, vermilion and chalk. The sensitivity of staining agent SR is compared to that of the immuno-SERS protocol for the first time. |
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Wos |
000426696100017 |
Publication Date |
2018-02-02 |
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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 |
1759-9660 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.9 |
Times cited |
3 |
Open Access |
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Notes |
; The authors wish to acknowledge the Fund for Scientific Research-Flanders (FWO-Vlaanderen) for the support to act as a Postdoctoral Fellow – Pegasus of the Research Foundation – Flanders, and the grant from Specific University research (MSMT No. 20/2017) from the Czech Republic. This work was supported by the project Advanced Functional Nanorobots (reg. No. CZ.02.1.01/0.0/0.0/15_003/ 0000444 financed by the EFRR). Zdenek Sofer and Petr Marvan were supported by specific university research (MSMT No. 20-SVV/2018). ; |
Approved |
Most recent IF: 1.9 |
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Call Number |
UA @ admin @ c:irua:148803 |
Serial |
5831 |
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Author |
Berdiyorov, G.R.; Neek-Amal, M.; Hussein, I.A.; Madjet, M.E.; Peeters, F.M. |
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Title |
Large CO2 uptake on a monolayer of CaO |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Journal of materials chemistry A : materials for energy and sustainability |
Abbreviated Journal |
J Mater Chem A |
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Volume |
5 |
Issue |
5 |
Pages |
2110-2114 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Density functional theory calculations are used to study gas adsorption properties of a recently synthesized CaO monolayer, which is found to be thermodynamically stable in its buckled form. Due to its topology and strong interaction with the CO2 molecules, this material possesses a remarkably high CO2 uptake capacity (similar to 0.4 g CO2 per g adsorbent). The CaO + CO2 system shows excellent thermal stability (up to 1000 K). Moreover, the material is highly selective towards CO2 against other major greenhouse gases such as CH4 and N2O. These advantages make this material a very promising candidate for CO2 capture and storage applications. |
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Place of Publication |
Cambridge |
Editor |
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Wos |
000395074300035 |
Publication Date |
2016-12-19 |
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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 |
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 |
8.867 |
Times cited |
2 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 8.867 |
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Call Number |
UA @ lucian @ c:irua:142034 |
Serial |
4556 |
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Author |
Liu, Y.; Claes, N.; Trepka, B.; Bals, S.; Lang, P.R. |
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Title |
A combined 3D and 2D light scattering study on aqueous colloidal model systems with tunable interactions |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Soft matter |
Abbreviated Journal |
Soft Matter |
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Volume |
12 |
Issue |
12 |
Pages |
8485-8494 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
In this article we report on the synthesis and characterization of a system of colloidal spheres suspended in an aqueous solvent which can be refractive index-matched, thus allowing for investigations of the particle near-wall dynamics by evanescent wave dynamic light scattering at concentrations up to the isotropic to ordered transition and beyond. The particles are synthesized by copolymerization of a fluorinated acrylic ester monomer with a polyethylene-glycol (PEG) oligomer by surfactant free emulsion polymerization. Static and dynamic light scattering experiments in combination with cryo transmission electron microscopy reveal that the particles have a core shell structure with a significant enrichment of the PEG chains on the particles surface. In index-matching DMSO/water suspensions the particles arrange in an ordered phase at volume fraction above 7%, if no additional electrolyte is present. The near-wall dynamics at low volume fraction are quantitatively described by the combination of electrostatic repulsion and hydrodynamic interaction between the particles and the wall. At volume fractions close to the isotropic to ordered transition, the near-wall dynamics are more complex and qualitatively reminiscent of the behaviour which was observed in hard sphere suspensions at high concentrations. |
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Address |
Forschugszentrum Julich, Institute of Complex Systems ICS-3, Julich, Germany. p.lang@fz-juelich.de and Heinrich-Heine Universitat, Dusseldorf, Germany |
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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 |
English |
Wos |
000386247100004 |
Publication Date |
2016-08-22 |
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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 |
1744-683X |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.889 |
Times cited |
2 |
Open Access |
OpenAccess |
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Notes |
The authors thank Prof. J. K. G. Dhont and the ICS-3 group for useful discussions and support. YL would like to thank the Marie Sklodowska Curie Initial Training Network SOMATAI under the EU Grant Agreement No. 316866 for financial support. BT contributed to this work during an internship at Forschungszentrum Ju¨lich supported by the International Helmholtz Research School of Biophysics and Soft Matter (IHRS BioSoft), which is gratefully acknowledged. SB and NC acknowledge financial support from the European Research Council (ERC Starting Grant No. 335078-COLOURATOMS).; ECAS_Sara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); |
Approved |
Most recent IF: 3.889 |
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Call Number |
EMAT @ emat @ c:irua:136166 |
Serial |
4292 |
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Author |
Bueken, B.; Van Velthoven, N.; Willhammar, T.; Stassin, T.; Stassen, I.; Keen, D.A.; Baron, G.V.; Denayer, J.F.M.; Ameloot, R.; Bals, S.; De Vos, D.; Bennett, T.D. |
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Title |
Gel-based morphological design of zirconium metal-organic frameworks |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Chemical science |
Abbreviated Journal |
Chem Sci |
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Volume |
8 |
Issue |
8 |
Pages |
3939-3948 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
The ability of metal-organic frameworks (MOFs) to gelate under specific synthetic conditions opens up new opportunities in the preparation and shaping of hierarchically porous MOF monoliths, which could be directly implemented for catalytic and adsorptive applications. In this work, we present the first examples of xero-or aerogel monoliths consisting solely of nanoparticles of several prototypical Zr4+-based MOFs: UiO-66-X (X – H, NH2, NO2, (OH)(2)), UiO-67, MOF-801, MOF-808 and NU-1000. High reactant and water concentrations during synthesis were observed to induce the formation of gels, which were converted to monolithic materials by drying in air or supercritical CO2. Electron microscopy, combined with N-2 physisorption experiments, was used to show that irregular nanoparticle packing leads to pure MOF monoliths with hierarchical pore systems, featuring both intraparticle micropores and interparticle mesopores. Finally, UiO-66 gels were shaped into monolithic spheres of 600 mm diameter using an oil-drop method, creating promising candidates for packed-bed catalytic or adsorptive applications, where hierarchical pore systems can greatly mitigate mass transfer limitations. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
Royal Society of Chemistry |
Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000400553000077 |
Publication Date |
2017-03-23 |
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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 |
2041-6520 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
8.668 |
Times cited |
168 |
Open Access |
OpenAccess |
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| |
Notes |
; B. B., T. S. and I. S. acknowledge the FWO Flanders (doctoral and post-doctoral grants). T. W. acknowledges a post-doctoral grant from the Swedish Research Council. T. D. B. acknowledges the Royal Society (University Research Fellowship) and Trinity Hall (University of Cambridge) for funding. S. B. and D. D. V. are grateful for funding by Belspo (IAP 7/05 P6/27) and by the FWO Flanders. D. D. V. further acknowledges funding from the European Research Council (project H-CCAT). S. B. acknowledges financial support from the European Research Council (ERC Starting Grant #335078-COLOURATOMS). The authors acknowledge Arnau Carne and Shuhei Furukawa for assistance with supercritical CO<INF>2</INF> extraction, and Charles Ghesquiere for assistance in synthesis. ; Ecas_Sara |
Approved |
Most recent IF: 8.668 |
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| |
Call Number |
UA @ lucian @ c:irua:152643UA @ admin @ c:irua:152643 |
Serial |
5143 |
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| Permanent link to this record |
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Author |
Bal, K.M.; Neyts, E.C. |
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| |
Title |
Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Chemical science |
Abbreviated Journal |
Chem Sci |
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| |
Volume |
7 |
Issue |
7 |
Pages |
5280-5286 |
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| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
Atomistic simulations can in principle provide an unbiased description of all mechanisms, intermediates, and products of complex chemical processes. However, due to the severe time scale limitation of conventional simulation techniques, unrealistically high simulation temperatures are usually applied, which are a poor approximation of most practically relevant low-temperature applications. In this work, we demonstrate the direct observation at the atomic scale of the pyrolysis and oxidation of n-dodecane at temperatures as low as 700 K through the use of a novel simulation technique, collective variable-driven hyperdynamics (CVHD). A simulated timescale of up to 39 seconds is reached. Product compositions and dominant mechanisms are found to be strongly temperature-dependent, and are consistent with experiments and kinetic models. These simulations provide a first atomic-level look at the full dynamics of the complicated fuel combustion process at industrially relevant temperatures and time scales, unattainable by conventional molecular dynamics simulations. |
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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 |
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Editor |
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Language |
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Wos |
000380893900059 |
Publication Date |
2016-05-05 |
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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 |
2041-6520 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
8.668 |
Times cited |
22 |
Open Access |
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Notes |
K. M. B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Fund for Scientic Research-Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), funded by the Hercules Foundation and the Flemish Government – department EWI. The authors would also like to thank S. Banerjee for assisting with the interpretation of the experimental results. |
Approved |
Most recent IF: 8.668 |
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| |
Call Number |
c:irua:134577 c:irua:135670 |
Serial |
4105 |
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| Permanent link to this record |
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Author |
Dabaghmanesh, S.; Saniz, R.; Neyts, E.; Partoens, B. |
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| |
Title |
Sulfur-alloyed Cr2O3: a new p-type transparent conducting oxide host |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
|
| |
Volume |
7 |
Issue |
7 |
Pages |
4453-4459 |
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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 |
Doped Cr2O3 has been shown to be a p-type transparent conducting oxide (TCO). Its conductivity, however, is low. As for most p-type TCOs, the main problem is the high effective hole mass due to flat valence bands. We use first-principles methods to investigate whether one can increase the valence band dispersion (i.e. reduce the hole mass) by anion alloying with sulfur, while keeping the band gap large enough for transparency. The alloying concentrations considered are given by Cr(4)SxO(6-x), with x = 1-5. To be able to describe the electronic properties of these materials accurately, we first study Cr2O3, examining critically the accuracy of different density functionals and methods, including PBE, PBE+U, HSE06, as well as perturbative approaches within the GW approximation. Our results demonstrate that Cr4S2O4 has an optical band gap of 3.08 eV and an effective hole mass of 1.8 m(e). This suggests Cr4S2O4 as a new p-type TCO host candidate. |
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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 |
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Editor |
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Language |
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Wos |
000393751300030 |
Publication Date |
2017-01-16 |
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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 |
|
Edition |
|
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| |
ISSN |
2046-2069 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.108 |
Times cited |
9 |
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 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: 3.108 |
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| |
Call Number |
UA @ lucian @ c:irua:141543 |
Serial |
4528 |
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| Permanent link to this record |
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Author |
Kolchina, L. M.; Lyskov, N.V.; Kuznetsov, A.N.; Kazakov, S.M.; Galin, M.Z.; Meledin, A.; Abakumov, A.M.; Bredikhin, S.I.; Mazo, G.N.; Antipov, E.V. |
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| |
Title |
Evaluation of Ce-doped Pr2CuO4for potential application as a cathode material for solid oxide fuel cells |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
|
| |
Volume |
6 |
Issue |
6 |
Pages |
101029-101037 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Pr2−xCexCuO4 (x = 0.05; 0.1; 0.15) samples were synthesized and systematically characterized towards application as a cathode material for solid oxide fuel cells (SOFCs). High-temperature electrical conductivity, thermal expansion, and electrocatalytic activity in the oxygen reduction reaction (ORR) were examined. The electrical conductivity of Pr2−xCexCuO4 oxides demonstrates semiconducting behavior up to 900 °C. Small Ce-doping (2.5 at%) allows an increase in electrical conductivity from 100 to 130 S cm−1 in air at 500–800 °C. DFT calculations revealed that the density of states directly below the Fermi level, comprised mainly of Cu 3d and O 2p states, is significantly affected by atoms in rare earth positions, which might give an indication of a correlation between calculated electronic structures and measured conducting properties. Ce-doping in Pr2−xCexCuO4 slightly increases TEC from 11.9 × 10−6 K−1 for x = 0 to 14.2 × 10−6 K−1 for x = 0.15. Substitution of 2.5% of Pr atoms in Pr2CuO4 by Ce is effective to enhance the electrochemical performance of the material as a SOFC cathode in the ORR (ASR of Pr1.95Ce0.05CuO4 electrode applied on Ce0.9Gd0.1O1.95 electrolyte is 0.39 Ω cm2 at 750 °C in air). The peak power density achieved for the electrolyte-supported fuel cell with the Pr1.95Ce0.05CuO4 cathode is 150 mW cm−2 at 800 °C |
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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 |
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Editor |
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Language |
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Wos |
000387427700044 |
Publication Date |
2016-10-19 |
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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 |
2046-2069 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.108 |
Times cited |
7 |
Open Access |
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Notes |
his work was partially supported by Russian Foundation for Basic Research (grant no. 153820247), Skolkovo Institute of Science and Technology (Center of electrochemical energy), and MSUdevelopment Program up to 2020. K.L.M. is grateful to Haldor Topsøe A/S for the financial support. |
Approved |
Most recent IF: 3.108 |
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Call Number |
EMAT @ emat @ c:irua:136441 |
Serial |
4296 |
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| Permanent link to this record |
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Author |
Yu, W.-B.; Hu, Z.-Y.; Yi, M.; Huang, S.-Z.; Chen, D.-S.; Jin, J.; Li, Y.; Van Tendeloo, G.; Su, B.-L. |
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Title |
Probing the electrochemical behavior of {111} and {110} faceted hollow Cu2O microspheres for lithium storage |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
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| |
Volume |
6 |
Issue |
6 |
Pages |
97129-97136 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Transition metal oxides with exposed highly active facets have become of increasing interest as anode materials for lithium ion batteries, because more dangling atoms exposed at the active surface facilitate the reaction between the transition metal oxides and lithium. In this work, we probed the electrochemical behavior of hollow Cu2O microspheres with {111} and {110} active facets on the polyhedron surface as anodes for lithium storage. Compared to commercial Cu2O nanoparticles, hollow Cu2O microspheres with {111} and {110} active facets show a rising specific capacity at 30 cycles which then decreases after 110 cycles during the cycling process. Via advanced electron microscopy characterization, we reveal that this phenomenon can be attributed to the highly active {111} and {110} facets with dangling “Cu” atoms facilitating the conversion reaction of Cu2O and Li, where part of the Cu2O is oxidized to CuO during the charging process. However, as the reaction proceeds, more and more formed Cu nanoparticles cannot be converted to Cu2O or CuO. This leads to a decrease of the specific capacity. We believe that our study here sheds some light on the progress of the electrochemical behavior of transition metal oxides with respect to their increased specific capacity and the subsequent decrease via a conversion reaction mechanism. These results will be helpful to optimize the design of transition metal oxide micro/nanostructures for high performance lithium storage. |
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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 |
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Editor |
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Language |
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Wos |
000386242500084 |
Publication Date |
2016-10-06 |
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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 |
2046-2069 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.108 |
Times cited |
5 |
Open Access |
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Notes |
Z. Y. Hu and G. Van Tendeloo acknowledge support from the EC Framework 7 program ESTEEM2 (Reference 312483). |
Approved |
Most recent IF: 3.108 |
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Call Number |
EMAT @ emat @ c:irua:138199 |
Serial |
4322 |
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| Permanent link to this record |
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Author |
Wee, L.H.; Meledina, M.; Turner, S.; Custers, K.; Kerkhofs, S.; Sree, S.P.; Gobechiya, E.; Kirschhock, C.E.A.; Van Tendeloo, G.; Martens, J.A. |
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Title |
Anatase TiO2nanoparticle coating on porous COK-12 platelets as highly active and reusable photocatalysts |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
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| |
Volume |
6 |
Issue |
6 |
Pages |
46678-46685 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Nanoscale TiO2 photocatalysts are widely used for biomedical applications, self-cleaning processes and wastewater treatments. The impregnation/deposition of TiO2 nanoparticles is indispensable for facile handling and separation as well as the improvement of their photocatalytic performance. In the present study, ordered mesoporous COK-12 silica thin platelets with a high-aspect-ratio and rough surfaces are demonstrated as a potential nanoporous support for homogeneous TiO2 nanoparticle coatings with high loading up to 16.7 wt%. The photocatalytic composite of COK-12 platelets and TiO2 nanoparticles is characterized in detail by HRSEM, SAXS, XRD, N2 physisorption analysis, solid-state UV-vis spectroscopy, HAADF-STEM, EDX analysis, and electron tomography. HAADF-STEM-EDX and electron tomography studies reveal a homogeneous dispersion of nanosized TiO2 nanoparticles over COK-12 platelets. The final composite material with anatase TiO2 nanoparticles that demonstrate a blueshifted semiconductor band gap energy of 3.2 eV coated on a highly porous COK-12 support shows exceptional photocatalytic catalytic activity for photodegradation of organic dyes (rhodamine 6G and methylene blue) and an organic pollutant (1-adamantanol) under UV light radiation, outperforming the commercial P25 TiO2 (Degussa) catalyst. |
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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 |
000377254800070 |
Publication Date |
2016-05-05 |
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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 |
2046-2069 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.108 |
Times cited |
6 |
Open Access |
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Notes |
L. H. W. and S. T. thanks the FWO-Vlaanderen for a postdoctoral research fellowships under contract number (12M1415N) and (G004613N), respectively. J. A.Mgratefully acknowledge nancial supports from Flemish Government (Long-term structural funding-Methusalem). Collaboration among universities was supported by the Belgium Government (IAP-PAI networking). |
Approved |
Most recent IF: 3.108 |
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Call Number |
c:irua:133775 |
Serial |
4074 |
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Author |
Ren, X.-N.; Wu, L.; Jin, J.; Liu, J.; Hu, Z.-Y.; Li, Y.; Hasan, T.; Yang, X.-Y.; Van Tendeloo, G.; Su, B.-L. |
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Title |
3D interconnected hierarchically macro-mesoporous TiO2networks optimized by biomolecular self-assembly for high performance lithium ion batteries |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
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| |
Volume |
6 |
Issue |
6 |
Pages |
26856-26862 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Biomolecular self-assembly is an effective synthesis strategy for materials fabrication with unique structural complexity and properties. For the first time, we intergrate inner-particle mesoporosity in a three-dimensional (3D) interconnected macroporous TiO2 structure via the mediation of biomolecular self-assembly of the lipids and proteins from rape pollen coats and P123 to optimize the structure for high performance lithium storage. Benefitting from the hierarchically 3D interconnected macro-mesoporous structure with high surface area, small nanocrystallites and good electrolyte permeation, such unique porous structure demonstrates superior electrochemical performance, with high initial coulombic efficiency (94.4% at 1C) and a reversible discharge capacity of 161, 145, 127 and 97 mA h g-1 at 2, 5, 10 and 20C for 1000 cycles, with 79.3%, 89.9%, 90.1% and 87.4% capacity retention, respectively. Using SEM, TEM and HRTEM observations on the TiO2 materials before and after cycling, we verify that the inner-particle mesoporosity and the Li2Ti2O4 nanocrystallites formed during the cycling process in interconnected macroporous structure largely enhance the cycle life and rate performance. Our demonstration here offers opportunities towards developing and optimizing hierarchically porous structures for energy storage applications via biomolecular self-assembly. |
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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 |
000372253700043 |
Publication Date |
2016-03-07 |
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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 |
2046-2069 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.108 |
Times cited |
16 |
Open Access |
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Notes |
G. Van Tendeloo and Z. Y. Hu acknowledge support from the EC Framework 7 program ESTEEM2 (Reference 312483).; esteem2_jra4 |
Approved |
Most recent IF: 3.108 |
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Call Number |
c:irua:131915 c:irua:131915 c:irua:131915 |
Serial |
4022 |
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Author |
Albrecht, W.; Goris, B.; Bals, S.; Hutter, E.M.; Vanmaekelbergh, D.; van Huis, M.A.; van Blaaderen, A. |
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Title |
Morphological and chemical transformations of single silica-coated CdSe/CdS nanorods upon fs-laser excitation |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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Volume |
9 |
Issue |
9 |
Pages |
4810-4818 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Radiation-induced modifications of nanostructures are of fundamental interest and constitute a viable out-of-equilibrium approach to the development of novel nanomaterials. Herein, we investigated the structural transformation of silica-coated CdSe/CdS nanorods (NRs) under femtosecond (fs) illumination. By comparing the same nanorods before and after illumination with different fluences we found that the silica-shell did not only enhance the stability of the NRs but that the confinement of the NRs also led to novel morphological and chemical transformations. Whereas uncoated CdSe/CdS nanorods were found to sublimate under such excitations the silica-coated nanorods broke into fragments which deformed towards a more spherical shape. Furthermore, CdS decomposed which led to the formation of metallic Cd, confirmed by high-resolution electron microscopy and energy dispersive X-ray spectrometry (EDX), whereby an epitaxial interface with the remaining CdS lattice was formed. Under electron beam exposure similar transformations were found to take place which we followed in situ. |
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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 |
Cambridge |
Editor |
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Language |
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Wos |
000398954800022 |
Publication Date |
2017-03-23 |
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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 |
2040-3364 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
7.367 |
Times cited |
4 |
Open Access |
OpenAccess |
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Notes |
; The authors acknowledge financial support from the European Research Council under the European Unions Seventh Framework Programme (FP-2007-2013)/ERC Advanced Grant Agreement 291667 HierarSACol. The authors furthermore acknowledge financial support from the European Research Council (ERC Starting Grant 335078-COLOURATOMS and ERC Consolidator Grant 683076 NANO-INSITU). The authors also appreciate financial support from the European Union under the Seventh Framework Program (Integrated Infrastructure Initiative No. 262348 European Soft Matter Infrastructure, ESMI). This work was supported by the Flemish Fund for Scientific Research (FWO Vlaanderen) through a postdoctoral research grant to B. G. The authors furthermore thank Dave J. van den Heuvel and Hans C. Gerritsen for use of the Thorlabs powermeter. We furthermore thank Ernest van der Wee for the simulation of the confocal point spread functions. ; ecas_sara |
Approved |
Most recent IF: 7.367 |
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Call Number |
UA @ lucian @ c:irua:142384UA @ admin @ c:irua:142384 |
Serial |
4670 |
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Author |
Khalilov, U.; Bogaerts, A.; Xu, B.; Kato, T.; Kaneko, T.; Neyts, E.C. |
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Title |
How the alignment of adsorbed ortho H pairs determines the onset of selective carbon nanotube etching |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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| |
Volume |
9 |
Issue |
9 |
Pages |
1653-1661 |
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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 |
Unlocking the enormous technological potential of carbon nanotubes strongly depends on our ability to specifically produce metallic or semiconducting tubes. While selective etching of both has already been demonstrated, the underlying reasons, however, remain elusive as yet. We here present computational and experimental evidence on the operative mechanisms at the atomic scale. We demonstrate that during the adsorption of H atoms and their coalescence, the adsorbed ortho hydrogen pairs on single-walled carbon nanotubes induce higher shear stresses than axial stresses, leading to the elongation of HC–CH bonds as a function of their alignment with the tube chirality vector, which we denote as the γ-angle. As a result, the C–C cleavage occurs more rapidly in nanotubes containing ortho H-pairs with a small γ-angle. This phenomenon can explain the selective etching of small-diameter semiconductor nanotubes with a similar curvature. Both theoretical and experimental results strongly indicate the important role of the γ-angle in the selective etching mechanisms of carbon nanotubes, in addition to the nanotube curvature and metallicity effects and lead us to clearly understand the onset of selective synthesis/removal of CNT-based materials. |
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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 |
000395422800036 |
Publication Date |
2016-12-19 |
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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 |
2040-3364 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
7.367 |
Times cited |
6 |
Open Access |
OpenAccess |
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| |
Notes |
U. K. gratefully acknowledges financial support from the Fund of Scientific Research Flanders (FWO), Belgium (Grant No. 12M1315N). This work was also supported in part by Grant-in- Aid for Young Scientists A (Grant No. 25706028), Grant-in-Aid for Scientific Research on Innovative Areas (Grant No. 26107502) from JSPS KAKENHI. This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. The authors also thank Prof. A. C. T. van Duin for sharing the ReaxFF code and J. Razzokov for his assistance to perform the DFT calculations. |
Approved |
Most recent IF: 7.367 |
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| |
Call Number |
PLASMANT @ plasmant @ c:irua:140091 |
Serial |
4417 |
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| Permanent link to this record |
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| |
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Author |
Kinnear, C.; Rodriguez-Lorenzo, L.; Clift, M.J.D.; Goris, B.; Bals, S.; Rothen, B.; Fink, A.S. |
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| |
Title |
Decoupling the shape parameter to assess gold nanorod uptake by mammalian cells |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
|
| |
Volume |
8 |
Issue |
8 |
Pages |
16416-16426 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
The impact of nanoparticles (NPs) upon biological systems can be fundamentally associated with their physicochemical parameters. A further often-stated tenet is the importance of NP shape on rates of endocytosis. However, given the convoluted parameters concerning the NP-cell interaction, it is experimentally challenging to attribute any findings to shape alone. Herein we demonstrate that shape, below a certain limit, which is specific to nanomedicine, is not important for the endocytosis of spherocylinders by either epithelial or macrophage cells in vitro. Through a systematic approach, we reshaped a single batch of gold nanorods into different aspect ratios resulting in near-spheres and studied their cytotoxicity, (pro-)inflammatory status, and endocytosis/exocytosis. It was found that on a length scale of ~10-90 nm and at aspect ratios less than 5, NP shape has little impact upon their entry into either macrophages or epithelial cells. Conversely, nanorods with an aspect ratio above 5 were preferentially endocytosed by epithelial cells, whereas there was a lack of shape dependent uptake following exposure to macrophages in vitro. These findings have implications both in the understanding of nanoparticle reshaping mechanisms, as well as in the future rational design of nanomaterials for biomedical applications. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Language |
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Wos |
000384531600036 |
Publication Date |
2016-08-08 |
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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 |
2040-3364 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
7.367 |
Times cited |
23 |
Open Access |
OpenAccess |
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Notes |
The authors would like to thank C. Endes for her help and technical assistance with all cell culture experiments. The work was supported by the Adolphe Merkle Foundation, the Swiss National Science Foundation (PP00P2123373), the Swiss National Science Foundation through the National Centre of Competence in Research Bio-Inspired Materials, the Flemish Fund for Scientific Research (FWO Vlaanderen) through a postdoctoral research grant, and the European Research Council (ERC Starting Grant #335078-COLOURATOMS). The authors also appreciate financial support from the European Union under the Seventh Framework Program (Integrated Infrastructure Initiative N. 262348 European Soft Matter Infrastructure, ESMI).; ECASSara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); |
Approved |
Most recent IF: 7.367 |
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| |
Call Number |
c:irua:135087 c:irua:135087 |
Serial |
4109 |
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| Permanent link to this record |
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Author |
Bogaerts, A.; Aghaei, M. |
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| |
Title |
Inductively coupled plasma-mass spectrometry: insights through computer modeling |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Journal of analytical atomic spectrometry |
Abbreviated Journal |
J Anal Atom Spectrom |
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| |
Volume |
32 |
Issue |
32 |
Pages |
233-261 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this tutorial review paper, we illustrate how computer modeling can contribute to a better insight in inductively coupled plasma-mass spectrometry (ICP-MS). We start with a brief overview on previous efforts, studying the fundamentals of the ICP and ICP-MS, with main focus on previous modeling activities. Subsequently, we explain in detail the model that we developed in previous years, and we show typical calculation results, illustrating the plasma characteristics, gas flow patterns and the sample transport, evaporation and ionization. We also present the effect of various experimental parameters, such as operating conditions, geometrical aspects and sample characteristics, to illustrate how modeling can help to elucidate the optimal conditions for improved analytical performance. |
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Corporate Author |
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Place of Publication |
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Editor |
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Language |
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Wos |
000395529800002 |
Publication Date |
2016-12-07 |
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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 |
0267-9477 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.379 |
Times cited |
14 |
Open Access |
OpenAccess |
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Notes |
The authors are very grateful to H. Lindner for the initial model development and for the many interesting discussions. They also gratefully acknowledge nancial support from the Fonds voor Wetenschappelijk Onderzoek (FWO; Grant number 6713). The calculations were carried out 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. |
Approved |
Most recent IF: 3.379 |
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| |
Call Number |
PLASMANT @ plasmant @ c:irua:140074 |
Serial |
4416 |
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| Permanent link to this record |
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Author |
Reguera, J.; Jiménez de Aberasturi, D.; Naomi Winckelmans, N.; Langer, J.; Bals, S.; Liz-Marzan, L.M. |
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Title |
Synthesis of Janus plasmonic-magnetic, star-sphere nanoparticles, and their application in SERS detection |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Faraday discussions |
Abbreviated Journal |
Faraday Discuss |
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| |
Volume |
191 |
Issue |
191 |
Pages |
47-59 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Multicomponent nanoparticles are of particular interest due to a unique combination of properties at the nanoscale, which make them suitable for a wide variety of applications. Among them, Janus nanoparticles, presenting two distinct surface regions, can lead to specific interactions with interfaces, biomolecules, membranes etc. We report the synthesis of Janus nanoparticles comprising iron oxide nanospheres and gold nanostars, through two consecutive seed-mediated-growth steps. Electron tomography combining HAADF-STEM and EDX mapping has been performed to evaluate the spatial distribution of the two components of the nanoparticle, showing their clear separation in a Janus morphology. Additionally, SERS measurements assisted by magnetic separation were carried out to assess the application of combined plasmonic and magnetic properties for sensing. |
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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 |
000385257300003 |
Publication Date |
2016-03-02 |
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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 |
1359-6640 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.588 |
Times cited |
53 |
Open Access |
OpenAccess |
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Notes |
This work has been funded by the European Research Council (ERC Advanced Grant #267867, Plasmaquo). N.W. and S.B. acknowledge funding by the European Research Council (ERC Starting Grant #335078, Colouratom).; ECAS_Sara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); |
Approved |
Most recent IF: 3.588 |
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| |
Call Number |
c:irua:132891 |
Serial |
4060 |
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| Permanent link to this record |
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Author |
Van Aelst, J.; Philippaerts, A.; Bartholomeeusen, E.; Fayad, E.; Thibault-Starzyk, F.; Lu, J.; Schryvers, D.; Ooms, R.; Verboekend, D.; Jacobs, P.; Sels, B. |
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Title |
Towards biolubricant compatible vegetable oils by pore mouth hydrogenation with shape-selective Pt/ZSM-5 catalysts |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Catalysis science & technology |
Abbreviated Journal |
Catal Sci Technol |
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Volume |
6 |
Issue |
6 |
Pages |
2820-2828 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Pt/ZSM-5 catalysts with various crystal sizes were prepared via competitive ion-exchange, followed by a slow activation procedure. Even when using very large ZSM-5 crystals, highly dispersed Pt nano-clusters were contained within the zeolite crystal's voids, as ascertained by 2D pressure-jump IR spectroscopy of adsorbed CO and focussed ion-beam transmission electron microscopy. The shape-selective properties of the Pt/ZSM-5 catalysts were evaluated in the partial hydrogenation of soybean oil. Unique hydrogenation selectivities were observed, as the fatty acids located at the central position of the triacylglycerol (TAG) molecules were preferentially hydrogenated. The resulting oil has therefore high levels of intermediately melting TAGs, which are compatible with biolubricants due to their improved oxidative stability and still appropriate low-temperature fluidity. The TAG distribution in the partially hydrogenated soybean oil samples was independent from the zeolite crystal size, while the hydrogenation activity linearly increases with the crystal's external surface area. This trend was confirmed with a Pt loaded mesoporous ZSM-5 zeolite, obtained via a mild alkaline treatment. These observations imply and confirm a genuine pore mouth catalysis mechanism, in which only one fatty acid chain of the TAG is able to enter the micropores of ZSM-5, where the double bonds are hydrogenated by the crystal encapsulated Pt-clusters. |
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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 |
000374790200031 |
Publication Date |
2016-03-31 |
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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 |
2044-4753 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.773 |
Times cited |
5 |
Open Access |
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Notes |
The research was funded through a PhD grant to J. V. A. of the Agency for Innovation by Science and Technology in Flanders (IWT). A. P. and D. V. acknowledge the F. W. O.-Vlaanderen (Research Foundation Flanders) for a post-doctoral fellowship. E. B. was kindly funded by an F. W. O.-Vlaanderen project. This work was performed in the framework of an Associated International Laboratory between FWO and CNRS. |
Approved |
Most recent IF: 5.773 |
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Call Number |
EMAT @ emat @ c:irua:138981 |
Serial |
4335 |
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| Permanent link to this record |
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Author |
Snoeckx, R.; Bogaerts, A. |
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Title |
Plasma technology – a novel solution for CO2conversion? |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Chemical Society reviews |
Abbreviated Journal |
Chem Soc Rev |
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Volume |
46 |
Issue |
19 |
Pages |
5805-5863 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
CO2 conversion into value-added chemicals and fuels is considered as one of the great challenges of the 21st century. Due to the limitations of the traditional thermal approaches, several novel technologies are being developed. One promising approach in this field, which has received little attention to date, is plasma
technology. Its advantages include mild operating conditions, easy upscaling, and gas activation by energetic electrons instead of heat. This allows thermodynamically difficult reactions, such as CO2 splitting and the dry reformation of methane, to occur with reasonable energy cost. In this review, after exploring the traditional thermal approaches, we have provided a brief overview of the fierce competition between various novel approaches in a quest to find the most effective and efficient CO2 conversion technology. This is needed to critically assess whether plasma technology can be successful in an already crowded arena. The following questions need to be answered in this regard: are there key advantages to using plasma technology over other novel approaches, and if so, what is the flip side to the use of this technology? Can plasma technology be successful on its own, or can synergies be achieved by combining it with other technologies? To answer
these specific questions and to evaluate the potentials and limitations of plasma technology in general, this review presents the current state-of-the-art and a critical assessment of plasma-based CO2 conversion, as well as the future challenges for its practical implementation. |
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Place of Publication |
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Wos |
000412141600006 |
Publication Date |
2017-08-21 |
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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 |
0306-0012 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
38.618 |
Times cited |
168 |
Open Access |
OpenAccess |
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Notes |
We would like to thank W. Wang (University of Antwerp) for providing the data on the thermal equilibrium conversions. Furthermore, we acknowledge financial support from the IAP/7 (Inter-university Attraction Pole) programme ‘PSI-Physical Chemistry of Plasma-Surface Interactions’ by the Belgian Federal Office for Science Policy (BELSPO), the Methusalem financing of the University of Antwerp, the Fund for Scientific Research Flanders (FWO; Grant no. G.0383.16N, G.0254.14N and G.0217.14N), the TOP research project of the Research Fund of the University of Antwerp (grant ID. 32249). |
Approved |
Most recent IF: 38.618 |
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Call Number |
PLASMANT @ plasmant @c:irua:145921 |
Serial |
4709 |
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Author |
Loreto, S.; Cuypers, B.; Brokken, J.; Van Doorslaer, S.; De Wael, K.; Meynen, V. |
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Title |
The effect of the buffer solution on the adsorption and stability of horse heart myoglobin on commercial mesoporous titanium dioxide : a matter of the right choice |
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 |
21 |
Pages |
13503-13514 |
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Keywords |
A1 Journal article; Laboratory of adsorption and catalysis (LADCA); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Despite the numerous studies on the adsorption of different proteins onto mesoporous titanium dioxide and indications on the important role of buffer solutions in bioactivity, a systematic study on the impact of the buffer on the protein incorporation into porous substrates is still lacking. We here studied the interaction between a commercial mesoporous TiO2 and three of the most used buffers for protein incorporation, i.e. HEPES, Tris and phosphate buffer. In addition, this paper analyzes the adsorption of horse heart myoglobin (hhMb) onto commercial mesoporous TiO2 as a model system to test the influence of buffers on the protein incorporation behavior in mesoporous TiO2. N2 sorption analysis, FT-IR and TGA/DTG measurements were used to evaluate the interaction between the buffers and the TiO2 surface, and the effect of such an interaction on hhMb adsorption. Cyclic voltammetry (CV) and electron paramagnetic resonance (EPR) were used to detect changes in the microenvironment surrounding the heme. The three buffers show a completely different interaction with the TiO2 surface, which drastically affects the adsorption of myoglobin as well as its structure and electrochemical activity. Therefore, special attention is required while choosing the buffer medium to avoid misguided evaluation of protein adsorption on mesoporous TiO2. |
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Place of Publication |
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Wos |
000402488300013 |
Publication Date |
2017-04-27 |
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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 |
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 |
2 |
Open Access |
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Notes |
; We are grateful to Gert Nuyts for performing the XRF measurements, and Dr Stanislav Trashin for his assistance during the electrochemical experiments. This work is supported by the Research Foundation – Flanders (FWO) (grant G.0687.13) and the University of Antwerp (BOF project). ; |
Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:143514 |
Serial |
5582 |
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Author |
Matsubara, M.; Saniz, R.; Partoens, B.; Lamoen, D. |
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Title |
Doping anatase TiO2with group V-b and VI-b transition metal atoms: a hybrid functional first-principles study |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
19 |
Issue |
19 |
Pages |
1945-1952 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
We investigate the role of transition metal atoms of group V-b (V, Nb, Ta) and VI-b (Cr, Mo, W) as n- or p-type dopants in anatase TiO$2$ using thermodynamic
principles and density functional theory with the Heyd-Scuseria-Ernzerhof HSE06 hybrid functional. The HSE06 functional provides a realistic value for the band gap, which ensures a correct classification of dopants as shallow or deep donors or acceptors. Defect formation energies and thermodynamic transition levels are calculated taking into account the constraints imposed by the stability of TiO$2$ and the solubility limit of the impurities.
Nb, Ta, W and Mo are identified as shallow donors. Although W provides two electrons, Nb and Ta show a considerable lower formation energy, in particular under O-poor conditions. Mo donates in principle one electron, but under specific conditions can turn into a double donor. V impurities are deep donors and Cr
shows up as an amphoteric defect, thereby acting as an electron trapping center in n-type TiO$_2$ especially under O-rich conditions. A comparison with the available experimental data yields excellent agreement. |
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Place of Publication |
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Language |
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Wos |
000394426400027 |
Publication Date |
2016-12-12 |
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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 |
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 |
19 |
Open Access |
OpenAccess |
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Notes |
We gratefully acknowledge financial support from the IWTVlaanderenthrough projects G.0191.08 and G.0150.13, and the BOF-NOI of the University of Antwerp. This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, which is funded by the Hercules foundation. M. M. acknowledges financial support from the GOA project ‘‘XANES meets ELNES’’ of the University of Antwerp. |
Approved |
Most recent IF: 4.123 |
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Call Number |
EMAT @ emat @ c:irua:140835 |
Serial |
4421 |
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Author |
Bercx, M.; Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. |
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Title |
First-principles analysis of the spectroscopic limited maximum efficiency of photovoltaic absorber layers for CuAu-like chalcogenides and silicon |
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 |
20542-20549 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
Chalcopyrite semiconductors are of considerable interest for application as absorber layers in thin-film photovoltaic cells. When growing films of these compounds, however, they are often found to contain CuAu-like domains, a metastable phase of chalcopyrite. It has been reported that for CuInS2, the presence of the CuAu-like phase improves the short circuit current of the chalcopyrite-based photovoltaic cell. We investigate the thermodynamic stability of both phases for a selected list of I-III-VI2 materials using a first-principles density functional theory approach. For the CuIn-VI2 compounds, the difference in formation energy between the chalcopyrite and CuAu-like phase is found to be close to 2 meV per atom, indicating a high likelihood of the presence of CuAu-like domains. Next, we calculate the spectroscopic limited maximum efficiency (SLME) of the CuAu-like phase and compare the results with those of the corresponding chalcopyrite phase. We identify several candidates with a high efficiency, such as CuAu-like CuInS2, for which we obtain an SLME of 29% at a thickness of 500 nm. We observe that the SLME can have values above the Shockley-Queisser (SQ) limit, and show that this can occur because the SQ limit assumes the absorptivity to be a step function, thus overestimating the radiative recombination in the detailed balance approach. This means that it is possible to find higher theoretical efficiencies within this framework simply by calculating the J-V characteristic with an absorption spectrum. Finally, we expand our SLME analysis to indirect band gap absorbers by studying silicon, and find that the SLME quickly overestimates the reverse saturation current of indirect band gap materials, drastically lowering their calculated efficiency. |
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Address |
EMAT & CMT groups, Department of Physics, University of Antwerp, Campus Groenenborger, Groenenborgerlaan 171, 2020 Antwerp, Belgium. marnik.bercx@uantwerpen.be |
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Publisher |
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Place of Publication |
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Editor |
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Language |
English |
Wos |
000381428600058 |
Publication Date |
2016-07-08 |
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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 |
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 |
34 |
Open Access |
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Notes |
We acknowledge financial support of FWO-Vlaanderen through projects G.0150.13N and G.0216.14N and ERA-NET RUS Plus/FWO, Grant G0D6515N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO FWOVlaanderen. |
Approved |
Most recent IF: 4.123 |
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Call Number |
c:irua:135091 |
Serial |
4112 |
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Author |
Aierken, Y.; Leenaerts, O.; Peeters, F.M. |
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Title |
A first-principles study of stable few-layer penta-silicene |
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 |
18486-18492 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Recently penta-graphene was proposed as a stable two-dimensional carbon allotrope consisting of a single layer of interconnected carbon pentagons [Zhang et al., PNAS, 2015, 112, 2372]. Its silicon counterpart, penta-silicene, however, is not stable. In this work, we show that multilayers of penta-silicene form stable materials with semiconducting or metallic properties, depending on the stacking mode. We demonstrate their dynamic stability through their phonon spectrum and using molecular dynamics. A particular type of bilayer penta-silicene is found to have lower energy than all of the known hexagonal silicene bilayers and forms therefore the most stable bilayer silicon material predicted so far. The electronic and mechanical properties of these new silicon allotropes are studied in detail and their behavior under strain is investigated. We demonstrate that strain can be used to tune its band gap. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000379486200077 |
Publication Date |
2016-06-15 |
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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 |
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 |
42 |
Open Access |
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Notes |
; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government-department EWI. ; |
Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ lucian @ c:irua:134942 |
Serial |
4132 |
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Author |
Mourdikoudis, S.; Altantzis, T.; Liz-Marzan, L.M.; Bals, S.; Pastoriza-Santos, I.; Perez-Juste, J. |
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Title |
Hydrophilic Pt nanoflowers: synthesis, crystallographic analysis and catalytic performance |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
CrystEngComm |
Abbreviated Journal |
Crystengcomm |
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Volume |
18 |
Issue |
18 |
Pages |
3422-3427 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Water-soluble Pt nanoflowers (NFs) were prepared by a diethylene glycol-mediated reduction of Pt acetylacetonate
(Pt(acac)2) in the presence of polyethyleneimine. Advanced electron microscopy analysis showed that NFs consist of
multiple branches with truncated cubic morphology and different crystallographic orientations. We demonstrate that the
nature of the solvent strongly influences the resulting morphology. The catalytic performance of Pt NFs in 4–nitrophenol
reduction was found to be superior to that of other nanoparticle-based catalysts. Additionally, Pt NFs display good
catalytic reusability with no loss of activity after five consecutive cycles. |
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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 |
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Editor |
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Language |
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Wos |
000375697800012 |
Publication Date |
2016-04-12 |
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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 |
1466-8033 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.474 |
Times cited |
30 |
Open Access |
OpenAccess |
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Notes |
The authors would like to thank J. Millos for the XRD experiments and R. Lomba for ICP-OES elemental analysis measurements at the CACTI institute in Vigo. S. Rodal-Cedeira is acknowledged for the FTIR measurement. This research project was implemented within the framework of the Action «Supporting Postdoctoral Researchers» of the Operational Program “Education and Lifelong Learning” (Action’s Beneficiary: General Secretariat for Research and Technology of Greece) and is co-financed by the European Social Fund (ESF) and the Greek State [project code PE4(1546)]. This work has been also supported by the Spanish MINECO (grant MAT2013-45168-R) and by the Xunta de Galicia/FEDER (Grant No. GPC2013-006; INBIOMED/FEDER “Unha maneira de facer Europa”). S.B. acknowledges funding from the European Research Council under the Seventh Framework Program (FP7), ERC Grant No. 335078 COLOURATOMS.; ECAS_Sara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); |
Approved |
Most recent IF: 3.474 |
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Call Number |
c:irua:133670 |
Serial |
4067 |
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Author |
Ying, J.; Hu, Z.-Y.; Yang, X.-Y.; Wei, H.; Xiao, Y.-X.; Janiak, C.; Mu, S.-C.; Tian, G.; Pan, M.; Van Tendeloo, G.; Su, B.-L. |
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Title |
High viscosity to highly dispersed PtPd bimetallic nanocrystals for enhanced catalytic activity and stability |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Chemical communications |
Abbreviated Journal |
Chem Commun |
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Volume |
52 |
Issue |
52 |
Pages |
8219-8222 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
A facile high-viscosity-solvent method is presented to synthesize PtPd bimetallic nanocrystals highly dispersed in different mesostructures (2D and 3D structures), porosities (large and small pore sizes), and compositions (silica and carbon). Further, highly catalytic activity, stability and durability of the nanometals have been proven in different catalytic reactions. |
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Address |
State Key Laboratory Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, 122, Luoshi Road, Wuhan, 430070, China. xyyang@whut.edu.cn |
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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 |
English |
Wos |
000378715400006 |
Publication Date |
2016-05-16 |
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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 |
1359-7345 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.319 |
Times cited |
19 |
Open Access |
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Notes |
This work was supported by NFSC (51472190 and 51503166), ISTCP (2015DFE52870), PCSIRT (IRT15R52) of China, and the Integrated Infrastructure Initiative of EU (312483-ESTEEM2).; esteem2jra4 |
Approved |
Most recent IF: 6.319 |
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Call Number |
c:irua:134660 c:irua:134660 |
Serial |
4110 |
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Author |
Muguerra, H.; Pescheux, A.-C.; Meledin, A.; Van Tendeloo, G.; Soubeyroux, J.-L. |
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Title |
A La2−xGdxZr2O7layer deposited by chemical solution: a promising seed layer for the fabrication of high Jcand low cost coated conductors |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
J Mater Chem C |
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Volume |
3 |
Issue |
3 |
Pages |
11766-11772 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
We deposited La2-xGdxZr2O7 seed layers by a chemical solution method on a Ni-5%W substrate to study the influence of these layers on the growth process of a 60 nm-thick La2Zr2O7 layer. We measured the performances of these new buffer layers integrated in a coated conductor with a 300 nm-thick Y0.5Gd0.5Ba2Cu3O7-x layer. For the seed layers{,} we considered two different gadolinium contents (x = 0.2 and x = 0.8) and three different thicknesses for these compositions (20 nm{,} 40 nm{,} and 60 nm). The most promising buffer layer stacks are those with 20 nm of the La1.8Gd0.2Zr2O7 layer or La1.2Gd0.8Zr2O7. Indeed the La2-xGdxZr2O7/La2Zr2O7 films are highly textured{,} similar to a 100 nm-thick La2Zr2O7 layer{,} but their roughness is four times lower. Moreover they contain less and smaller pores in the seed layer than a pure La2Zr2O7 layer. The surface of La2Zr2O7 is also homogenous and crystalline with an orientation deviation from the ideal ?011? (100) direction below 10[degree]. With the 20 nm La2-xGdxZr2O7 seed layers we obtain in the coated conductors an efficiently textured transfer with no gradual degradation from the substrate throughout the superconducting layer. The highest Tc and Jc values are achieved with the La1.8Gd0.2Zr2O7 layer and are{,} respectively{,} 91 K and 1.4 MA cm-2. This trend seems to be due to an improvement of the surface quality of the Ni5%W substrate by the addition of a thin seed layer. Our results offer the potential of the La2-xGdxZr2O7 seed layers as promising alternatives for the classic Ni-5%W/LZO/CeO2/YBCO architectures. |
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Corporate Author |
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Publisher |
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Place of Publication |
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Language |
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Wos |
000364826000024 |
Publication Date |
2015-10-21 |
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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 |
2050-7526;2050-7534; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.256 |
Times cited |
4 |
Open Access |
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Notes |
This work was performed within the framework of the EUROTAPES project (FP7-NMP.2011.2.2-1 Grant no. 280438), funded by the European Union. The authors also thank L. Porcar and P. Chometon for superconducting transition temperature and critical current density measurements and P. Odier for fruitful discussion. |
Approved |
Most recent IF: 5.256; 2015 IF: 4.696 |
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Call Number |
c:irua:130181 |
Serial |
3968 |
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