Records |
Author |
Stambula, S.; Gauquelin, N.; Bugnet, M.; Gorantla, S.; Turner, S.; Sun, S.; Liu, J.; Zhang, G.; Sun, X.; Botton, G.A. |
Title |
Chemical structure of nitrogen-doped graphene with single platinum atoms and atomic clusters as a platform for the PEMFC electrode |
Type |
A1 Journal article |
Year |
2014 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
118 |
Issue |
8 |
Pages |
3890-3900 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
A platform for producing stabilized Pt atoms and clusters through the combination of an N-doped graphene support and atomic layer deposition (ALD) for the Pt catalysts was investigated using transmission electron microscopy (TEM) and scanning transmission electron microscopy (STEM). It was determined, using imaging and spectroscopy techniques, that a wide range of N-dopant types entered the graphene lattice through covalent bonds without largely damaging its structure. Additionally and most notably, Pt atoms and atomic clusters formed in the absence of nanoparticles. This work provides a new strategy for experimentally producing stable atomic and subnanometer cluster catalysts, which can greatly assist the proton exchange membrane fuel cell (PEMFC) development by producing the ultimate surface area to volume ratio catalyst. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
|
Wos |
000332188100004 |
Publication Date |
2014-02-12 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
57 |
Open Access |
|
Notes |
Fwo |
Approved |
Most recent IF: 4.536; 2014 IF: 4.772 |
Call Number |
UA @ lucian @ c:irua:115571 |
Serial |
352 |
Permanent link to this record |
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|
Author |
Phung, Q.M.; Vancoillie, S.; Pourtois, G.; Swerts, J.; Pierloot, K.; Delabie, A. |
Title |
Atomic layer deposition of ruthenium on a titanium nitride surface : a density functional theory study |
Type |
A1 Journal article |
Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
117 |
Issue |
38 |
Pages |
19442-19453 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Because of its excellent properties in nanotechnology applications, atomic layer deposition of ruthenium (Ru) has been the subject of numerous experimental studies. Recently, two different Ru precursors were compared for plasma-enhanced atomic layer deposition (PEALD) of Ru, and their reactivity was found to be different. Inhibition was observed for bis(ethylcyclopentadienyl)ruthenium (Ru(EtCp)(2)), while nearly linear growth behavior was observed for (methylcyclopentadienyl-pyrrolyl)ruthenium (Ru(MeCp)Py). To understand this difference in reactivity, we investigate the adsorption of RuCp, and RuCpPy (i.e., without substituents) on a TiN surface using calculations based on periodic boundary conditions density functional theory (DFT) combined with experiments based on Rutherford backscattering spectroscopy (RBS). The calculations demonstrate that the RuCpPy precursor chemisorbs on the TiN(100) surface while the RuCp2 precursor only physisorbs. We propose a reaction mechanism for the chemisorption of RuCpPy. The area density of the calculated RuCpPy surface species is compared with the experimental values from RBS. The impact of a H-plasma is also investigated. The DFT calculations and experimental results from RBS provide insight into the adsorption processes of the RuCpPy and RuCp2 precursors on the TiN(100) surface. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000330162500022 |
Publication Date |
2013-08-28 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
6 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
Call Number |
UA @ lucian @ c:irua:114855 |
Serial |
170 |
Permanent link to this record |
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|
Author |
de Oliveira, E.L.; Albuquerque, E.L.; de Sousa, J.S.; Farias, G.A.; Peeters, F.M. |
Title |
Configuration-interaction excitonic absorption in small Si/Ge and Ge/Si core/shell nanocrystals |
Type |
A1 Journal article |
Year |
2012 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
116 |
Issue |
7 |
Pages |
4399-4407 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
The excitonic properties of Si(core)/Ge(shell) and Ge(core)/Si(shell) nanocrystals (NC's) with diameters of similar to 1.9 nm are investigated using a combination density functional ab initio method to obtain the single particle wave functions and a configuration interaction method to compute the exciton fine structure and absorption coefficient. These core/shell structures exhibit type II confinement, which is more pronounced for the Si/Ge NC as a consequence of strain. The absorption coefficients of these NC's exhibit a single dominant peak, which has a much larger oscillator strength than the multipeaks found for pure Si and Ge NC's. The exciton lifetime in Si, Ge, and Ge/Si shows a small i:emperature dependence in the range 10-300 K, whereas in Si/Ge, the exciton lifetime decreases more than an order of magnitude in the same temperature range. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
|
Language |
|
Wos |
000301156500007 |
Publication Date |
2012-01-04 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
44 |
Open Access |
|
Notes |
; The authors acknowledge financial support from CNPq and the bilateral program between Flanders and Brazil and the Belgian Science Foundation (IAP). ; |
Approved |
Most recent IF: 4.536; 2012 IF: 4.814 |
Call Number |
UA @ lucian @ c:irua:113045 |
Serial |
482 |
Permanent link to this record |
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|
Author |
Skaltsas, T.; Ke, X.; Bittencourt, C.; Tagmatarchis, N. |
Title |
Ultrasonication induces oxygenated species and defects onto exfoliated graphene |
Type |
A1 Journal article |
Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
117 |
Issue |
44 |
Pages |
23272-23278 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
The effect of ultrasonication parameters, such as time and power applied, to exfoliate graphite in o-dichlorobenzene (o-DCB) and N-methyl-1,2-pyrrolidone (NMP) was examined. It was found that the concentration of graphene was higher in o-DCB, while its dispersibility was increased when sonication was applied for a longer period and/or at higher power. However, spectroscopic examination by X-ray photoelectron spectroscopy (XPS) revealed that ultrasonication causes defects and induces oxygen functional groups in the form of carboxylic acids and ethers/epoxides onto the graphene lattice. Additional proof for the latter arose from Raman, IR, and thermogravimetry studies. The carboxylic acids and ethers/epoxides onto exfoliated graphene were derived from air during ultrasonication and found independent of the solvent used for the exfoliation and the power and/or time ultrasonication applied. Quantitative evaluation of the amount of oxygenated species present on exfoliated graphene as performed by high-resolution XPS revealed that the relative oxygen percentage was higher when exfoliation was performed in NMP. Finally, the sonication time and/or power affected the oxygen content on exfoliated graphene, since extended ultrasonication resulted in a decrease in the oxygen content on exfoliated graphene, with a simultaneous increase of defected sp(3) carbon atoms. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000326845400090 |
Publication Date |
2013-10-03 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
65 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
Call Number |
UA @ lucian @ c:irua:112710 |
Serial |
3797 |
Permanent link to this record |
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|
|
Author |
Marikutsa, A.V.; Rumyantseva, M.N.; Frolov, D.D.; Morozov, I.V.; Boltalin, A.I.; Fedorova, A.A.; Petukhov, I.A.; Yashina, L.V.; Konstantinova, E.A.; Sadovskaya, E.M.; Abakumov, A.M.; Zubavichus, Y.V.; Gaskov, A.M.; |
Title |
Role of PdOx and RuOy clusters in oxygen exchange between nanocrystalline tin dioxide and the gas phase |
Type |
A1 Journal article |
Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
117 |
Issue |
45 |
Pages |
23858-23867 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
The effect of palladium- and ruthenium-based clusters on nanocrystalline tin dioxide interaction with oxygen was studied by temperature-programmed oxygen isotopic exchange with mass-spectrometry detection. The modification of aqueous sol-gel prepared SnO2 by palladium and, to a larger extent, by ruthenium, increases surface oxygen concentration on the materials. The revealed effects on oxygen exchange-lowering the threshold temperature, separation of surface oxygen contribution to the process, increase of heteroexchange rate and oxygen diffusion coefficient, decrease of activation energies of exchange and diffusion-were more intensive for Ru-modified SnO2 than in the case of SnO2/Pd. The superior promoting activity of ruthenium on tin dioxide interaction with oxygen was interpreted by favoring the dissociative O-2 adsorption and increasing the oxygen mobility, taking into account the structure and chemical composition of the modifier clusters. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
|
Wos |
000327110500046 |
Publication Date |
2013-10-04 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
20 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
Call Number |
UA @ lucian @ c:irua:112706 |
Serial |
2924 |
Permanent link to this record |
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|
|
Author |
Neek-Amal, M.; Beheshtian, J.; Sadeghi, A.; Michel, K.H.; Peeters, F.M. |
Title |
Boron nitride mono layer : a strain-tunable nanosensor |
Type |
A1 Journal article |
Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
117 |
Issue |
25 |
Pages |
13261-13267 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
The influence of triaxial in-plane strain on the electronic properties of a hexagonal boron-nitride sheet is investigated using density functional theory. Different from graphene, the triaxial strain localizes the molecular orbitals of the boron-nitride flake in its center depending on the direction of the applied strain. The proposed technique for localizing the molecular orbitals that are close to the Fermi level in the center of boron nitride flakes can be used to actualize engineered nanosensors, for instance, to selectively detect gas molecules. We show that the central part of the strained flake adsorbs polar molecules more strongly as compared with an unstrained sheet. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000321236400041 |
Publication Date |
2013-06-03 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
38 |
Open Access |
|
Notes |
; This work was supported by the EU-Marie Curie IIF postdoc Fellowship/299855 (for M.N.-A.), the ESF EuroGRAPHENE project CONGRAN, the Flemish Science Foundation (FWO-VI), and the Methusalem Funding of the Flemish government. AS. would like to thank the Universiteit Antwerpen for its hospitality. ; |
Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
Call Number |
UA @ lucian @ c:irua:109829 |
Serial |
249 |
Permanent link to this record |
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|
|
Author |
Amini, M.N.; Leenaerts, O.; Partoens, B.; Lamoen, D. |
Title |
Graphane- and fluorographene-based quantum dots |
Type |
A1 Journal article |
Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
117 |
Issue |
31 |
Pages |
16242-16247 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
With the help of first-principles calculations, we investigate graphane/fluorographene heterostructures with special attention for graphane and fluorographene-based quantum dots. Graphane and fluorographene have large electronic band gaps, and we show that their band structures exhibit a strong type-II alignment. In this way, it is possible to obtain confined electron states in fluorographene nanostructures by embedding them in a graphane crystal. Bound hole states can be created in graphane domains embedded in a fluorographene environment. For circular graphane/fluorographene quantum dots, localized states can be observed in the band gap if the size of the radii is larger than approximately 4 to 5 Å. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
Language |
|
Wos |
000323082300046 |
Publication Date |
2013-07-15 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
14 |
Open Access |
|
Notes |
FWO; GOW; Hercules |
Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
Call Number |
UA @ lucian @ c:irua:109457 |
Serial |
1367 |
Permanent link to this record |
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|
Author |
Khalilov, U.; Pourtois, G.; Huygh, S.; van Duin, A.C.T.; Neyts, E.C.; Bogaerts, A. |
Title |
New mechanism for oxidation of native silicon oxide |
Type |
A1 Journal article |
Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
117 |
Issue |
19 |
Pages |
9819-9825 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Continued miniaturization of metal-oxide-semiconductor field-effect transistors (MOSFETs) requires an ever-decreasing thickness of the gate oxide. The structure of ultrathin silicon oxide films, however, critically depends on the oxidation mechanism. Using reactive atomistic simulations, we here demonstrate how the oxidation mechanism in hyperthermal oxidation of such structures may be controlled by the oxidation temperature and the oxidant energy. Specifically, we study the interaction of hyperthermal oxygen with energies of 15 eV with thin SiOx (x ≤ 2) films with a native oxide thickness of about 10 Å. We analyze the oxygen penetration depth probability and compare with results of the hyperthermal oxidation of a bare Si(100){2 × 1} (c-Si) surface. The temperature-dependent oxidation mechanisms are discussed in detail. Our results demonstrate that, at low (i.e., room) temperature, the penetrated oxygen mostly resides in the oxide region rather than at the SiOx|c-Si interface. However, at higher temperatures, starting at around 700 K, oxygen atoms are found to penetrate and to diffuse through the oxide layer followed by reaction at the c-Si boundary. We demonstrate that hyperthermal oxidation resembles thermal oxidation, which can be described by the DealGrove model at high temperatures. Furthermore, defect creation mechanisms that occur during the oxidation process are also analyzed. This study is useful for the fabrication of ultrathin silicon oxide gate oxides for metal-oxide-semiconductor devices as it links parameters that can be straightforwardly controlled in experiment (oxygen temperature, velocity) with the silicon oxide structure. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
Language |
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Wos |
000319649100032 |
Publication Date |
2013-04-23 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
24 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
Call Number |
UA @ lucian @ c:irua:107989 |
Serial |
2321 |
Permanent link to this record |
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Author |
Yusupov, M.; Bogaerts, A.; Huygh, S.; Snoeckx, R.; van Duin, A.C.T.; Neyts, E.C. |
Title |
Plasma-induced destruction of bacterial cell wall components : a reactive molecular dynamics simulation |
Type |
A1 Journal article |
Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
117 |
Issue |
11 |
Pages |
5993-5998 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Nonthermal atmospheric pressure plasmas are gaining increasing attention for biomedical applications. However, very little fundamental information on the interaction mechanisms between the plasma species and biological cells is currently available. We investigate the interaction of important plasma species, such as OH, H2O2, O, O3, as well as O2 and H2O, with bacterial peptidoglycan by means of reactive molecular dynamics simulations, aiming for a better understanding of plasma disinfection. Our results show that OH, O, O3, and H2O2 can break structurally important bonds of peptidoglycan (i.e., CO, CN, or CC bonds), which consequently leads to the destruction of the bacterial cell wall. The mechanisms behind these breakups are, however, dependent on the impinging plasma species, and this also determines the effectiveness of the cell wall destruction. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
Language |
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Wos |
000316773000056 |
Publication Date |
2013-02-23 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
59 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
Call Number |
UA @ lucian @ c:irua:107154 |
Serial |
2636 |
Permanent link to this record |
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|
|
Author |
Snoeckx, R.; Aerts, R.; Tu, X.; Bogaerts, A. |
Title |
Plasma-based dry reforming : a computational study ranging from the nanoseconds to seconds time scale |
Type |
A1 Journal article |
Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
117 |
Issue |
10 |
Pages |
4957-4970 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
We present a computational study for the conversion of CH4 and CO2 into value-added chemicals, i.e., the so-called dry reforming of methane, in a dielectric barrier discharge reactor. A zero-dimensional chemical kinetics model is applied to study the plasma chemistry in a 1:1 CH4/CO2 mixture. The calculations are first performed for one microdischarge pulse and its afterglow, to study in detail the chemical pathways of the conversion. Subsequently, long time-scale simulations are carried out, corresponding to real residence times in the plasma, assuming a large number of consecutive microdischarge pulses, to mimic the conditions of the filamentary discharge regime in a dielectric barrier discharge (DBD) reactor. The conversion of CH4 and CO2 as well as the selectivity of the formed products and the energy cost and energy efficiency of the process are calculated and compared to experiments for a range of different powers and gas flows, and reasonable agreement is reached. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000316308400010 |
Publication Date |
2013-02-18 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
118 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
Call Number |
UA @ lucian @ c:irua:106516 |
Serial |
2628 |
Permanent link to this record |
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|
Author |
Khalilov, U.; Pourtois, G.; van Duin, A.C.T.; Neyts, E.C. |
Title |
On the c-Si\mid a-SiO2 interface in hyperthermal Si oxidation at room temperature |
Type |
A1 Journal article |
Year |
2012 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
116 |
Issue |
41 |
Pages |
21856-21863 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The exact structure and properties of the Si vertical bar SiO2 interface are very important in microelectronics and photovoltaic devices such as metal-oxide-semiconductor field-effect transistors (MOSFETs) and solar cells. Whereas Si vertical bar SiO2 structures are traditionally produced by thermal oxidation, hyperthermal oxidation shows a number of promising advantages. However, the Si vertical bar SiO2 interface induced in hyperthermal Si oxidation has not been properly investigated yet. Therefore, in this work, the interface morphology and interfacial stresses during hyperthermal oxidation at room temperature are studied using reactive molecular dynamics simulations based on the ReaxFF potential. Interface thickness and roughness, as well as the bond length and bond angle distributions in the interface are discussed and compared with other models developed for the interfaces induced by traditional thermal oxidation. The formation of a compressive stress is observed. This compressive stress, which at the interface amounts about 2 GPa, significantly slows down the inward silica growth. This value is close to the experimental value in the Si vertical bar SiO2 interface obtained in traditional thermal oxidation. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
|
Wos |
000309902100026 |
Publication Date |
2012-09-26 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
27 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536; 2012 IF: 4.814 |
Call Number |
UA @ lucian @ c:irua:102167 |
Serial |
2458 |
Permanent link to this record |
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|
|
Author |
Sivek, J.; Leenaerts, O.; Partoens, B.; Peeters, F.M. |
Title |
First-principles investigation of bilayer fluorographene |
Type |
A1 Journal article |
Year |
2012 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
116 |
Issue |
36 |
Pages |
19240-19245 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Ab initio calculations within the density functional theory formalism are performed to investigate the stability and electronic properties of fluorinated bilayer graphene (bilayer fluorographene). A comparison is made to previously investigated graphane, bilayer graphane, and fluorographene. Bilayer fluorographene is found to be a much more stable material than bilayer graphane. Its electronic band structure is similar to that of monolayer fluorographene, but its electronic band gap is significantly larger (about 1 eV). We also calculate the effective masses around the Gamma-point for fluorographene and bilayer fluorographene and find that they are isotropic, in contrast to earlier reports. Furthermore, it is found that bilayer fluorographene is almost as strong as graphene, as its 2D Young's modulus is approximately 300 N m(-1). |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
Language |
|
Wos |
000308631300022 |
Publication Date |
2012-08-21 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
39 |
Open Access |
|
Notes |
; This work is supported by the ESF-Eurocores program EuroGRAPHENE (project CONERAN) and the Flemish Science Foundation (FWO-V1). ; |
Approved |
Most recent IF: 4.536; 2012 IF: 4.814 |
Call Number |
UA @ lucian @ c:irua:101842 |
Serial |
1211 |
Permanent link to this record |
|
|
|
Author |
Aerts, R.; Martens, T.; Bogaerts, A. |
Title |
Influence of vibrational states on CO2 splitting by dielectric barrier discharges |
Type |
A1 Journal article |
Year |
2012 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
116 |
Issue |
44 |
Pages |
23257-23273 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
In this paper, the splitting of CO2 in a pulsed plasma system, such as a dielectric barrier discharge (DBD), is evaluated from a chemical point of view by means of numerical modeling. For this purpose, a chemical reaction set of CO2 in an atmospheric pressure plasma is developed, including the vibrational states of CO2, O2, and CO. The simulated pulses are matched to the conditions of a filament (or microdischarge) and repeated with intervals of 1 μs. The influence of vibrationally excited CO2 as well as other neutral species, ions, and electrons on the CO2 splitting is discussed. Our calculations predict that the electrons have the largest contribution to the CO2 splitting at the conditions under study, by electron impact dissociation. The contribution of vibrationally excited CO2 levels in the splitting of CO2 is found be 6.4%, when only considering one microdischarge pulse and its afterglow, but it can be much higher for consecutive discharge pulses, as is typical for a filamentary DBD, when the interpulse time is short enough and accumulation effects in the vibrationally excited CO2 densities can occur. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
|
Language |
|
Wos |
000310769300012 |
Publication Date |
2012-10-19 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
112 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536; 2012 IF: 4.814 |
Call Number |
UA @ lucian @ c:irua:101764 |
Serial |
1659 |
Permanent link to this record |
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|
|
Author |
Somers, W.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C. |
Title |
Plasma species interacting with nickel surfaces : toward an atomic scale understanding of plasma-catalysis |
Type |
A1 Journal article |
Year |
2012 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
116 |
Issue |
39 |
Pages |
20958-20965 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The adsorption probability and reaction behavior of CHx plasma species on various nickel catalyst surfaces is investigated by means of reactive molecular dynamics (MD) simulations using the ReaxFF potential. Such catalysts are used in the reforming of hydrocarbons and in the growth of carbon nanotubes, and further insight in the underlying mechanisms of these processes is needed to increase their applicability. Single and consecutive impacts of CHx radicals (x={1,2,3}) were performed on four different Ni surfaces, at a temperature of 400 K. The adsorption probability is shown to be related to the number of free electrons, i.e. a higher number leads to more adsorptions, and the steric hindrance caused by the hydrogen atoms bonded to the impacting CHx species. Furthermore, some of the CH bonds break after adsorption, which generally leads to diffusion of the hydrogen atom over the surface. Additionally, these adsorbed H-atoms can be used in reactions to form new molecules, such as CH4 and C2Hx, although this is dependent on the precise morphology of the surface. New molecules are also formed by subtraction of H-atoms from adsorbed radicals, leading to occasional formation of H2 and C2Hx molecules. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
|
Language |
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Wos |
000309375700040 |
Publication Date |
2012-09-10 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
37 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536; 2012 IF: 4.814 |
Call Number |
UA @ lucian @ c:irua:101522 |
Serial |
2640 |
Permanent link to this record |
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|
Author |
Drăgan, A.-M.; Feier, B.G.; Tertis, M.; Bodoki, E.; Truta, F.; Stefan, M.-G.; Kiss, B.; Van Durme, F.; De Wael, K.; Oprean, R.; Cristea, C. |
Title |
Forensic analysis of synthetic cathinones on nanomaterials-based platforms : chemometric-assisted voltametric and UPLC-MS/MS investigation |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Nanomaterials |
Abbreviated Journal |
|
Volume |
13 |
Issue |
17 |
Pages |
2393-19 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) |
Abstract |
Synthetic cathinones (SCs) are a group of new psychoactive substances often referred to as “legal highs” or “bath salts”, being characterized by a dynamic change, new compounds continuously emerging on the market. This creates a lack of fast screening tests, making SCs a constant concern for law enforcement agencies. Herein, we present a fast and simple method for the detection of four SCs (alpha-pyrrolidinovalerophenone, N-ethylhexedrone, 4-chloroethcathinone, and 3-chloromethcathinone) based on their electrochemical profiles in a decentralized manner. In this regard, the voltametric characterization of the SCs was performed by cyclic and square wave voltammetry. The elucidation of the SCs redox pathways was successfully achieved using liquid chromatography coupled to (tandem) mass spectrometry. For the rational identification of the ideal experimental conditions, chemometric data processing was employed, considering two critical qualitative and quantitative variables: the type of the electrochemical platform and the pH of the electrolyte. The analytical figures of merit were determined on standard working solutions using the optimized method, which exhibited wide linear ranges and LODs suitable for confiscated sample screening. Finally, the performance of the method was evaluated on real confiscated samples, the resulting validation parameters being similar to those obtained with another portable device (i.e., Raman spectrometer). |
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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 |
001061205100001 |
Publication Date |
2023-08-23 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2079-4991 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
5.3 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 5.3; 2023 IF: 3.553 |
Call Number |
UA @ admin @ c:irua:199221 |
Serial |
8869 |
Permanent link to this record |
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Author |
Tchakoua, T.; Powell, A.D.; Gerrits, N.; Somers, M.F.; Doblhoff-Dier, K.; Busnengo, H.F.; Kroes, G.-J. |
Title |
Simulating highly activated sticking of H₂ on Al(110) : quantum versus quasi-classical dynamics |
Type |
A1 Journal article |
Year |
2023 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
|
Volume |
127 |
Issue |
11 |
Pages |
5395-5407 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
We evaluate the importance of quantum effects on the sticking of H2 on Al(110) for conditions that are close to those of molecular beam experiments that have been done on this system. Calculations with the quasi-classical trajectory (QCT) method and with quantum dynamics (QD) are performed using a model in which only motion in the six molecular degrees of freedom is allowed. The potential energy surface used has a minimum barrier height close to the value recently obtained with the quantum Monte Carlo method. Monte Carlo averaging over the initial rovibrational states allowed the QD calculations to be done with an order of magnitude smaller computational expense. The sticking probability curve computed with QD is shifted to lower energies relative to the QCT curve by 0.21 to 0.05 kcal/mol, with the highest shift obtained for the lowest incidence energy. Quantum effects are therefore expected to play a small role in calculations that would evaluate the accuracy of electronic structure methods for determining the minimum barrier height to dissociative chemisorption for H2 + Al(110) on the basis of the standard procedure for comparing results of theory with molecular beam experiments. |
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 |
000971346700001 |
Publication Date |
2023-03-14 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 3.7; 2023 IF: 4.536 |
Call Number |
UA @ admin @ c:irua:196071 |
Serial |
8525 |
Permanent link to this record |
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|
Author |
McNaughton, B.; Pinto, N.; Perali, A.; Milošević, M.V. |
Title |
Causes and consequences of ordering and dynamic phases of confined vortex rows in superconducting nanostripes |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Nanomaterials |
Abbreviated Journal |
Nanomaterials-Basel |
Volume |
12 |
Issue |
22 |
Pages |
4043-18 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Understanding the behaviour of vortices under nanoscale confinement in superconducting circuits is important for the development of superconducting electronics and quantum technologies. Using numerical simulations based on the Ginzburg-Landau theory for non-homogeneous superconductivity in the presence of magnetic fields, we detail how lateral confinement organises vortices in a long superconducting nanostripe, presenting a phase diagram of vortex configurations as a function of the stripe width and magnetic field. We discuss why the average vortex density is reduced and reveal that confinement influences vortex dynamics in the dissipative regime under sourced electrical current, mapping out transitions between asynchronous and synchronous vortex rows crossing the nanostripe as the current is varied. Synchronous crossings are of particular interest, since they cause single-mode modulations in the voltage drop along the stripe in a high (typically GHz to THz) frequency range. |
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 |
000887683200001 |
Publication Date |
2022-11-18 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2079-4991 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
5.3 |
Times cited |
2 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 5.3 |
Call Number |
UA @ admin @ c:irua:192731 |
Serial |
7286 |
Permanent link to this record |
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|
Author |
dela Encarnacion, C.; Lenzi, E.; Henriksen-Lacey, M.; Molina, B.; Jenkinson, K.; Herrero, A.; Colas, L.; Ramos-Cabrer, P.; Toro-Mendoza, J.; Orue, I.; Langer, J.; Bals, S.; Jimenez de Aberasturi, D.; Liz-Marzan, L.M. |
Title |
Hybrid magnetic-plasmonic nanoparticle probes for multimodal bioimaging |
Type |
A1 Journal article |
Year |
2022 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
126 |
Issue |
45 |
Pages |
19519-19531 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
Multimodal contrast agents, which take advantage of different imaging modalities, have emerged as an interesting approach to overcome the technical limitations of individual techniques. We developed hybrid nanoparticles comprising an iron oxide core and an outer gold spiky layer, stabilized by a biocompatible polymeric shell. The combined magnetic and optical properties of the different components provide the required functionalities for magnetic resonance imaging (MRI), surface-enhanced Raman scattering (SERS), and fluorescence imaging. The fabrication of such hybrid nanoprobes comprised the adsorption of small gold nanoparticles onto premade iron oxide cores, followed by controlled growth of spiky gold shells. The gold layer thickness and branching degree (tip sharpness) can be controlled by modifying both the density of Au nanoparticle seeds on the iron oxide cores and the subsequent nanostar growth conditions. We additionally demonstrated the performance of these hybrid multifunctional nanoparticles as multimodal contrast agents for correlative imaging of in vitro cell models and ex vivo tissues. |
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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 |
000883021700001 |
Publication Date |
2022-11-04 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
10 |
Open Access |
Not_Open_Access |
Notes |
The authors acknowledge financial support from the European Research Council (ERC-AdG-2017, 787510) and MCIN/AEI/10.13039/501100011033 through grants PID2019-108854RA-I00 and Maria de Maeztu Unit of Excellence No. MDM-2017-0720. S.B. and K.J. acknowledge financial support from the European Commission under the Horizon 2020Programme by Grant No. 823717 (ESTEEM3) and ERC Consolidator Grant No. 815128 (REALNANO) . |
Approved |
Most recent IF: 3.7 |
Call Number |
UA @ admin @ c:irua:192104 |
Serial |
7311 |
Permanent link to this record |
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|
Author |
Volders, J.; Elen, K.; Raes, A.; Ninakanti, R.; Kelchtermans, A.-S.; Sastre, F.; Hardy, A.; Cool, P.; Verbruggen, S.W.; Buskens, P.; Van Bael, M.K. |
Title |
Sunlight-powered reverse water gas shift reaction catalysed by plasmonic Au/TiO₂ nanocatalysts : effects of Au particle size on the activity and selectivity |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Nanomaterials |
Abbreviated Journal |
Nanomaterials-Basel |
Volume |
12 |
Issue |
23 |
Pages |
4153-13 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA); Sustainable Energy, Air and Water Technology (DuEL) |
Abstract |
This study reports the low temperature and low pressure conversion (up to 160 °C, p = 3.5 bar) of CO2 and H2 to CO using plasmonic Au/TiO2 nanocatalysts and mildly concentrated artificial sunlight as the sole energy source (up to 13.9 kW·m-2 = 13.9 suns). To distinguish between photothermal and non-thermal contributors, we investigated the impact of the Au nanoparticle size and light intensity on the activity and selectivity of the catalyst. A comparative study between P25 TiO2-supported Au nanocatalysts of a size of 6 nm and 16 nm displayed a 15 times higher activity for the smaller particles, which can only partially be attributed to the higher Au surface area. Other factors that may play a role are e.g., the electronic contact between Au and TiO2 and the ratio between plasmonic absorption and scattering. Both catalysts displayed ≥84% selectivity for CO (side product is CH4). Furthermore, we demonstrated that the catalytic activity of Au/TiO2 increases exponentially with increasing light intensity, which indicated the presence of a photothermal contributor. In dark, however, both Au/TiO2 catalysts solely produced CH4 at the same catalyst bed temperature (160 °C). We propose that the difference in selectivity is caused by the promotion of CO desorption through charge transfer of plasmon generated charges (as a non-thermal contributor). |
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 |
000896093900001 |
Publication Date |
2022-11-24 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2079-4991 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
5.3 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 5.3 |
Call Number |
UA @ admin @ c:irua:191843 |
Serial |
7341 |
Permanent link to this record |
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|
Author |
Hendrickx, M.; Paulus, A.; Kirsanova, M.A.; Van Bael, M.K.; Abakumov, A.M.; Hardy, A.; Hadermann, J. |
Title |
The influence of synthesis method on the local structure and electrochemical properties of Li-rich/Mn-rich NMC cathode materials for Li-Ion batteries |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Nanomaterials |
Abbreviated Journal |
Nanomaterials-Basel |
Volume |
12 |
Issue |
13 |
Pages |
2269-18 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
Electrochemical energy storage plays a vital role in combating global climate change. Nowadays lithium-ion battery technology remains the most prominent technology for rechargeable batteries. A key performance-limiting factor of lithium-ion batteries is the active material of the positive electrode (cathode). Lithium- and manganese-rich nickel manganese cobalt oxide (LMR-NMC) cathode materials for Li-ion batteries are extensively investigated due to their high specific discharge capacities (>280 mAh/g). However, these materials are prone to severe capacity and voltage fade, which deteriorates the electrochemical performance. Capacity and voltage fade are strongly correlated with the particle morphology and nano- and microstructure of LMR-NMCs. By selecting an adequate synthesis strategy, the particle morphology and structure can be controlled, as such steering the electrochemical properties. In this manuscript we comparatively assessed the morphology and nanostructure of LMR-NMC (Li1.2Ni0.13Mn0.54Co0.13O2) prepared via an environmentally friendly aqueous solution-gel and co-precipitation route, respectively. The solution-gel (SG) synthesized material shows a Ni-enriched spinel-type surface layer at the {200} facets, which, based on our post-mortem high-angle annual dark-field scanning transmission electron microscopy and selected-area electron diffraction analysis, could partly explain the retarded voltage fade compared to the co-precipitation (CP) synthesized material. In addition, deviations in voltage fade and capacity fade (the latter being larger for the SG material) could also be correlated with the different particle morphology obtained for both 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 |
000824547500001 |
Publication Date |
2022-07-01 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2079-4991 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
5.3 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 5.3 |
Call Number |
UA @ admin @ c:irua:189591 |
Serial |
7098 |
Permanent link to this record |
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Author |
Pinto, N.; McNaughton, B.; Minicucci, M.; Milošević, M.V.; Perali, A. |
Title |
Electronic transport mechanisms correlated to structural properties of a reduced graphene oxide sponge |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Nanomaterials |
Abbreviated Journal |
Nanomaterials-Basel |
Volume |
11 |
Issue |
10 |
Pages |
2503 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
We report morpho-structural properties and charge conduction mechanisms of a foamy “graphene sponge ”, having a density as low as & AP;0.07 kg/m3 and a carbon to oxygen ratio C:O & SIME; 13:1. The spongy texture analysed by scanning electron microscopy is made of irregularly-shaped millimetres-sized small flakes, containing small crystallites with a typical size of & SIME;16.3 nm. A defect density as high as & SIME;2.6 x 1011 cm-2 has been estimated by the Raman intensity of D and G peaks, dominating the spectrum from room temperature down to & SIME;153 K. Despite the high C:O ratio, the graphene sponge exhibits an insulating electrical behavior, with a raise of the resistance value at & SIME;6 K up to 5 orders of magnitude with respect to the room temperature value. A variable range hopping (VRH) conduction, with a strong 2D character, dominates the charge carriers transport, from 300 K down to 20 K. At T < 20 K, graphene sponge resistance tends to saturate, suggesting a temperature-independent quantum tunnelling. The 2D-VRH conduction originates from structural disorder and is consistent with hopping of charge carriers between sp2 defects in the plane, where sp3 clusters related to oxygen functional groups act as potential barriers.</p> |
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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 |
000713174500001 |
Publication Date |
2021-09-28 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2079-4991 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
3.553 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 3.553 |
Call Number |
UA @ admin @ c:irua:184050 |
Serial |
6988 |
Permanent link to this record |
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Author |
Nematollahi, P.; Neyts, E.C. |
Title |
Linking bi-metal distribution patterns in porous carbon nitride fullerene to its catalytic activity toward gas adsorption |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Nanomaterials |
Abbreviated Journal |
Nanomaterials-Basel |
Volume |
11 |
Issue |
7 |
Pages |
1794 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Immobilization of two single transition metal (TM) atoms on a substrate host opens numerous possibilities for catalyst design. If the substrate contains more than one vacancy site, the combination of TMs along with their distribution patterns becomes a design parameter potentially complementary to the substrate itself and the bi-metal composition. By means of DFT calculations, we modeled three dissimilar bi-metal atoms (Ti, Mn, and Cu) doped into the six porphyrin-like cavities of porous C24N24 fullerene, considering different bi-metal distribution patterns for each binary complex, viz. TixCuz@C24N24, TixMny@C24N24, and MnyCuz@C24N24 (with x, y, z = 0-6). We elucidate whether controlling the distribution of bi-metal atoms into the C24N24 cavities can alter their catalytic activity toward CO2, NO2, H-2, and N-2 gas capture. Interestingly, Ti2Mn4@C24N24 and Ti2Cu4@C24N24 complexes showed the highest activity and selectively toward gas capture. Our findings provide useful information for further design of novel few-atom carbon-nitride-based catalysts. |
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 |
000676140500001 |
Publication Date |
2021-07-09 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2079-4991 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.553 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 3.553 |
Call Number |
UA @ admin @ c:irua:180372 |
Serial |
8174 |
Permanent link to this record |
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Author |
Kashiwar, A.; Hahn, H.; Kubel, C. |
Title |
In situ TEM observation of cooperative grain rotations and the Bauschinger effect in nanocrystalline palladium |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Nanomaterials |
Abbreviated Journal |
Nanomaterials-Basel |
Volume |
11 |
Issue |
2 |
Pages |
432 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
We report on cooperative grain rotation accompanied by a strong Bauschinger effect in nanocrystalline (nc) palladium thin film. A thin film of nc Pd was subjected to cyclic loading-unloading using in situ TEM nanomechanics, and the evolving microstructural characteristics were investigated with ADF-STEM imaging and quantitative ACOM-STEM analysis. ADF-STEM imaging revealed a partially reversible rotation of nanosized grains with a strong out-of-plane component during cyclic loading-unloading experiments. Sets of neighboring grains were shown to rotate cooperatively, one after the other, with increasing/decreasing strain. ACOM-STEM in conjunction with these experiments provided information on the crystallographic orientation of the rotating grains at different strain levels. Local Nye tensor analysis showed significantly different geometrically necessary dislocation (GND) density evolution within grains in close proximity, confirming a locally heterogeneous deformation response. The GND density analysis revealed the formation of dislocation pile-ups at grain boundaries (GBs), indicating the generation of back stresses during unloading. A statistical analysis of the orientation changes of individual grains showed the rotation of most grains without global texture development, which fits to both dislocation- and GB sliding-based mechanisms. Overall, our quantitative in situ experimental approach explores the roles of these different deformation mechanisms operating in nanocrystalline metals during cyclic loading. |
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 |
000622951500001 |
Publication Date |
2021-02-14 |
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 |
|
ISSN |
2079-4991 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.553 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 3.553 |
Call Number |
UA @ admin @ c:irua:176770 |
Serial |
6729 |
Permanent link to this record |
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|
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Author |
Rocha Segundo, I.; Landi Jr., S.; Margaritis, A.; Pipintakos, G.; Freitas, E.; Vuye, C.; Blom, J.; Tytgat, T.; Denys, S.; Carneiro, J. |
Title |
Physicochemical and rheological properties of a transparent asphalt binder modified with nano-TiO₂ |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Nanomaterials |
Abbreviated Journal |
Nanomaterials-Basel |
Volume |
10 |
Issue |
11 |
Pages |
2152 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Energy and Materials in Infrastructure and Buildings (EMIB) |
Abstract |
Transparent binder is used to substitute conventional black asphalt binder and to provide light-colored pavements, whereas nano-TiO2 has the potential to promote photocatalytic and self-cleaning properties. Together, these materials provide multifunction effects and benefits when the pavement is submitted to high solar irradiation. This paper analyzes the physicochemical and rheological properties of a transparent binder modified with 0.5%, 3.0%, 6.0%, and 10.0% nano-TiO2 and compares it to the transparent base binder and conventional and polymer modified binders (PMB) without nano-TiO2. Their penetration, softening point, dynamic viscosity, master curve, black diagram, Linear Amplitude Sweep (LAS), Multiple Stress Creep Recovery (MSCR), and Fourier Transform Infrared Spectroscopy (FTIR) were obtained. The transparent binders (base and modified) seem to be workable considering their viscosity, and exhibited values between the conventional binder and PMB with respect to rutting resistance, penetration, and softening point. They showed similar behavior to the PMB, demonstrating signs of polymer modification. The addition of TiO2 seemed to reduce fatigue life, except for the 0.5% content. Nevertheless, its addition in high contents increased the rutting resistance. The TiO2 modification seems to have little effect on the chemical functional indices. The best percentage of TiO2 was 0.5%, with respect to fatigue, and 10.0% with respect to permanent deformation. |
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 |
000593731700001 |
Publication Date |
2020-10-29 |
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 |
|
ISSN |
2079-4991 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
5.3 |
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: 5.3; 2020 IF: 3.553 |
Call Number |
UA @ admin @ c:irua:172621 |
Serial |
6580 |
Permanent link to this record |
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|
Author |
Eren, I.; Ozen, S.; Sozen, Y.; Yagmurcukardes, M.; Sahin, H. |
Title |
Vertical van der Waals heterostructure of single layer InSe and SiGe |
Type |
A1 Journal article |
Year |
2019 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
123 |
Issue |
51 |
Pages |
31232-31237 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
We present a first-principles investigation on the stability, electronic structure, and mechanical response of ultrathin heterostructures composed of single layers of InSe and SiGe. First, by performing total energy optimization and phonon calculations, we show that single layers of InSe and SiGe can form dynamically stable heterostructures in 12 different stacking types. Valence and conduction band edges of the heterobilayers form a type-I heterojunction having a tiny band gap ranging between 0.09 and 0.48 eV. Calculations on elastic-stiffness tensor reveal that two mechanically soft single layers form a heterostructure which is stiffer than the constituent layers because of relatively strong interlayer interaction. Moreover, phonon analysis shows that the bilayer heterostructure has highly Raman active modes at 205.3 and 43.7 cm(-1), stemming from the out-of-plane interlayer mode and layer breathing mode, respectively. Our results show that, as a stable type-I heterojunction, ultrathin heterobilayer of InSe/SiGe holds promise for nanoscale device applications. |
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 |
000505632900050 |
Publication Date |
2019-12-03 |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536 |
Call Number |
UA @ admin @ c:irua:165718 |
Serial |
6332 |
Permanent link to this record |
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|
|
Author |
Sirotina, A.P.; Callaert, C.; Volykhov, A.A.; Frolov, A.S.; Sanchez-Barriga, J.; Knop-Gericke, A.; Hadermann, J.; Yashina, L.V. |
Title |
Mechanistic studies of gas reactions with multicomponent solids : what can we learn by combining NAP XPS and atomic resolution STEM/EDX? |
Type |
A1 Journal article |
Year |
2019 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
123 |
Issue |
43 |
Pages |
26201-26210 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
Rapid development of experimental techniques has enabled real time studies of solid gas reactions at the level reaching the atomic scale. In the present paper, we focus on a combination of atomic resolution STEM/EDX, which visualizes the reaction zone, and near ambient pressure (NAP) XPS, which collects information for a surface layer of variable thickness under reaction conditions. We compare the behavior of two affined topological insulators, Bi2Te3 and Sb2Te3. We used a simple reaction with molecular oxygen occurring at 298 K, which is of practical importance to avoid material degradation. Despite certain limitations, a combination of in situ XPS and ex situ cross-sectional STEM/EDX allowed us to obtain a self-consistent picture of the solid gas reaction mechanism for oxidation of Sb2Te3 and Bi2Te3 crystals, which includes component redistribution between the oxide and the subsurface layer and Te segregation with formation of a thin ordered layer at the interface. The process is multistep in case of both compounds. At the very beginning of the oxidation process the reactivity is determined by the energy benefit of the corresponding element oxygen bond formation. Further in the oxidation process, the behavior of these two compounds becomes similar and features component redistribution between the oxide and the subsurface layer. |
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 |
000493865700019 |
Publication Date |
2019-10-03 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536 |
Call Number |
UA @ admin @ c:irua:164664 |
Serial |
6310 |
Permanent link to this record |
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|
Author |
Borah, R.; Verbruggen, S.W. |
Title |
Coupled plasmon modes in 2D gold nanoparticle clusters and their effect on local temperature control |
Type |
A1 Journal article |
Year |
2019 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
123 |
Issue |
50 |
Pages |
30594-30603 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
Abstract |
Assemblies of closely separated gold nanoparticles exhibit a strong collective plasmonic response due to coupling of the plasmon modes of the individual nanostructures. In the context of self-assembly of nanoparticles, close-packed two-dimensional (2D) clusters of spherical nanoparticles present an important composite system that promises numerous applications. The present study probes the collective plasmonic characteristics and resulting photothermal behavior of close-packed 2D Au nanoparticle clusters to delineate the effects of the cluster size, interparticle distance, and particle size. Smaller nanoparticles (20 and 40 nm in diameter) that exhibit low individual scattering and high absorption were considered for their relevance to photothermal applications. In contrast to typical literature studies, the present study compares the optical response of clusters of different sizes ranging from a single nanoparticle up to large assemblies of 61 nanoparticles. Increasing the cluster size induces significant changes to the spectral position and optophysical characteristics. Based on the model outcome, an optimal cluster size for maximum absorption per nanoparticle is also determined for enhanced photothermal effects. The effect of the particle size and interparticle distance is investigated to elucidate the nature of interaction in terms of near-field and far-field coupling. The photothermal effect resulting from absorption is compared for different cluster sizes and interparticle distances considering a homogeneous water medium. A strong dependence of the steady-state temperature of the nanoparticles on the cluster size, particle position in the cluster, incident light polarization, and interparticle distance provides new physical insight into the local temperature control of plasmonic nanostructures. |
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 |
000503919500061 |
Publication Date |
2019-11-20 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536 |
Call Number |
UA @ admin @ c:irua:164530 |
Serial |
5938 |
Permanent link to this record |
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Author |
Bafekry, A.; Shayesteh, S.F.; Peeters, F.M. |
Title |
C3N Monolayer: Exploring the Emerging of Novel Electronic and Magnetic Properties with Adatom Adsorption, Functionalizations, Electric Field, Charging, and Strain |
Type |
A1 Journal article |
Year |
2019 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
123 |
Issue |
19 |
Pages |
12485-12499 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Two-dimensional polyaniline with structural unit C3N is an indirect semiconductor with 0.4 eV band gap, which has attracted a lot of interest because of its unusual electronic, optoelectronic, thermal, and mechanical properties useful for various applications. Adsorption of adatoms is an effective method to improve and tune the properties of C3N. Using first-principles calculations, we investigated the adsorption of adatoms, including H, O, S, F, Cl, B, C, Si, N, P, Al, Li, Na, K, Be, Mg, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn, on C3N. Depending on the adatom size and the number of valence electrons, they may induce metallic, half-metallic, semiconducting, and ferromagnetic-metallic behavior. In addition, we investigate the effects of an electrical field, charging, and strain on C3N and found how the electronic and magnetic properties are modified. Semi- and full hydrogenation are studied. From the mechanical and thermal stability of C3N monolayer, we found it to be a hard material that can withstand large strain. From our calculations, we gained novel insights into the properties of C3N demonstrating its unique electronic and magnetic properties that can be useful for semiconducting, nanosensor, and catalytic applications. |
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 |
000468368800053 |
Publication Date |
2019-04-24 |
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 |
|
ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
81 |
Open Access |
|
Notes |
; This work was supported by the Flemish Science Foundation (FW0-V1). The authors thank Keyvan Nazifi from the Cluster Center of Faculty of Science, Guilan University, for his help. They acknowledge OpenMX team for OpenMX code. ; |
Approved |
Most recent IF: 4.536 |
Call Number |
UA @ admin @ c:irua:160323 |
Serial |
5196 |
Permanent link to this record |
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Author |
Jafarzadeh, A.; Bal, K.M.; Bogaerts, A.; Neyts, E.C. |
Title |
CO2 activation on TiO2-supported Cu5 and Ni5 nanoclusters : effect of plasma-induced surface charging |
Type |
A1 Journal article |
Year |
2019 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
123 |
Issue |
11 |
Pages |
6516-6525 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Surface charging is an often overlooked factor in many plasma-surface interactions and in particular in plasma catalysis. In this study, we investigate the effect of excess electrons induced by a plasma on the adsorption properties of CO2 on titania-supported Cu-5 and Ni-5 clusters using spin-polarized and dispersion-corrected density functional theory calculations. The effect of excess electrons on the adsorption of Ni and Cu pentamers as well as on CO2 adsorption on a pristine anatase TiO2(101) slab is studied. Our results indicate that adding plasma-induced excess electrons to the system leads to further stabilization of the bent CO2 structure. Also, dissociation of CO2 on charged clusters is energetically more favorable than on neutral clusters. We hypothesize that surface charge is a plausible cause for the synergistic effects sometimes observed in plasma catalysis. |
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 |
000462260700024 |
Publication Date |
2019-02-21 |
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 |
|
ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
4 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 4.536 |
Call Number |
UA @ admin @ c:irua:159422 |
Serial |
5281 |
Permanent link to this record |
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Author |
Kahraman, Z.; Kandemir, A.; Yagmurcukardes, M.; Sahin, H. |
Title |
Single-layer Janus-type platinum dichalcogenides and their heterostructures |
Type |
A1 Journal article |
Year |
2019 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
123 |
Issue |
7 |
Pages |
4549-4557 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Ultrathin two-dimensional Janus-type platinum dichalcogenide crystals formed by two different atoms at opposite surfaces are investigated by performing state-of-the-art density functional theory calculations. First, it is shown that single-layer PtX2 structures (where X = S, Se, or Te) crystallize into the dynamically stable IT phase and are indirect band gap semiconductors. It is also found that the substitutional chalcogen doping in all PtX2 structures is favorable via replacement of surface atoms with a smaller chalcogen atom, and such a process leads to the formation of Janus-type platinum dichalcogenides (XPtY, where X and Y stand for S, Se, or Te) which are novel single-layer crystals. While all Janus structures are indirect band gap semiconductors as their binary analogues, their Raman spectra show distinctive features that stem from the broken out-of-plane symmetry. In addition, it is revealed that the construction of Janus crystals enhances the piezoelectric constants of PtX2 crystals significantly both in the in plane and in the out-of-plane directions. Moreover, it is shown that vertically stacked van der Waals heterostructures of binary and ternary (Janus) platinum dichalcogenides offer a wide range of electronic features by forming bilayer heterojunctions of type-I, type-II, and type-III, respectively. Our findings reveal that Janus-type ultrathin platinum dichalcogenide crystals are quite promising materials for optoelectronic device applications. |
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 |
000459836900071 |
Publication Date |
2019-01-24 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
20 |
Open Access |
|
Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. and Z.K. acknowledge financial support from the TUBITAK under the project number 117F095. This work is supported by the Flemish Science Foundation (FWO-Vl) by a post-doctoral fellowship (M.Y.). H.S. acknowledges support from Turkiye Bilimler Akademisi-Turkish Academy of Sciences under the GEBIP program. ; |
Approved |
Most recent IF: 4.536 |
Call Number |
UA @ admin @ c:irua:158617 |
Serial |
5229 |
Permanent link to this record |