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Author |
Kelly, S.; Mercer, E.; De Meyer, R.; Ciocarlan, R.-G.; Bals, S.; Bogaerts, A. |
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Title |
Microwave plasma-based dry reforming of methane: Reaction performance and carbon formation |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Journal of CO2 utilization |
Abbreviated Journal |
Journal of CO2 Utilization |
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Volume |
75 |
Issue |
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Pages |
102564 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
e investigate atmospheric pressure microwave (MW) plasma (2.45 GHz) conversion in CO2 and CH4 mixtures (i.e., dry reforming of methane, DRM) focusing on reaction performance and carbon formation. Promising energy costs of ~2.8–3.0 eV/molecule or ~11.1–11.9 kJ/L are amongst the best performance to date considering the current state-of-the-art for plasma-based DRM for all types of plasma. The conversion is in the range of ~46–49% and ~55–67% for CO2 and CH4, respectively, producing primarily syngas (i.e., H2 and CO) with H2/CO ratios of ~0.6–1 at CH4 fractions ranging from 30% to 45%. Water is the largest byproduct with levels ranging ~7–14% in the exhaust. Carbon particles visibly impact the plasma at higher CH4 fractions (> 30%), where they become heated and incandescent. Particle luminosity increases with increasing CH4 fractions, with the plasma becoming unstable near a 1:1 mixture (i.e., > 45% CH4). Electron microscopy of the carbon material reveals an agglomerated morphology of pure carbon nanoparticles. The mean particle size is determined as ~20 nm, free of any metal contamination, consistent with the electrode-less MW design. |
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Wos |
001065310000001 |
Publication Date |
2023-08-10 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2212-9820 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.7 |
Times cited |
6 |
Open Access |
OpenAccess |
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Notes |
We acknowledge financial support by a European Space Agency (ESA) Open Science Innovation Platform study (contract no. 4000137001/21/NL/GLC/ov), the European Marie Skłodowska-Curie Individual Fellowship ‘‘PENFIX’’ within Horizon 2020 (grant no. 838181), the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation Program (grant no. 810182; SCOPE ERC Synergy project), the Excellence of Science FWOFNRS PLASyntH2 project (FWO grant no. G0I1822N and EOS no. 4000751) and the Methusalem project of the University of Antwerp |
Approved |
Most recent IF: 7.7; 2023 IF: 4.292 |
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Call Number |
PLASMANT @ plasmant @c:irua:198155 |
Serial |
8807 |
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Permanent link to this record |
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Author |
Ndayirinde, C.; Gorbanev, Y.; Ciocarlan, R.-G.; De Meyer, R.; Smets, A.; Vlasov, E.; Bals, S.; Cool, P.; Bogaerts, A. |
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Title |
Plasma-catalytic ammonia synthesis : packed catalysts act as plasma modifiers |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Catalysis today |
Abbreviated Journal |
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Volume |
419 |
Issue |
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Pages |
114156-12 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We studied the plasma-catalytic production of NH3 from H2 and N2 in a dielectric barrier discharge plasma reactor using five different Co-based catalysts supported on Al2O3, namely Co/Al2O3, CoCe/Al2O3, CoLa/Al2O3, CoCeLa/Al2O3 and CoCeMg/Al2O3. The catalysts were characterized via several techniques, including SEM-EDX, and their performance was compared. The best performing catalyst was found to be CoLa/Al2O3, but the dif-ferences in NH3 concentration, energy consumption and production rate between the different catalysts were limited under the same conditions (i.e. feed gas, flow rate and ratio, and applied power). At the same time, the plasma properties, such as the plasma power and current profile, varied significantly depending on the catalyst. Taken together, these findings suggest that in the production of NH3 by plasma catalysis, our catalysts act as plasma modifiers, i.e., they change the discharge properties and hence the gas phase plasma chemistry. Importantly, this effect dominates over the direct catalytic effect (as e.g. in thermal catalysis) defined by the chemistry on the catalyst surface. |
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Wos |
000987221300001 |
Publication Date |
2023-04-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0920-5861 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.3 |
Times cited |
3 |
Open Access |
OpenAccess |
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Notes |
This research was supported by the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (grant agreement No 810182 – SCOPE ERC Synergy project) and the Methusalem project of the University of Antwerp. We also gratefully acknowledge the NH3-TPD analysis performed by Sander Bossier. |
Approved |
Most recent IF: 5.3; 2023 IF: 4.636 |
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Call Number |
UA @ admin @ c:irua:197268 |
Serial |
8917 |
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Permanent link to this record |
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Author |
Dabaghmanesh, S.; Saniz, R.; Amini, M.N.; Lamoen, D.; Partoens, B. |
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Title |
Perovskite transparent conducting oxides : an ab initio study |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
25 |
Issue |
41 |
Pages |
415503 |
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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 |
We present an ab initio study of the electronic structure and of the formation energies of various point defects in BaSnO3 and SrGeO3. We show that La and Y impurities substituting Ba or Sr are shallow donors with a preferred 1 + charge state. These defects have a low formation energy within all the suitable equilibrium growth conditions considered. Oxygen vacancies behave as shallow donors as well, preferring the 2 + charge state. Their formation energies, however, are higher in most growth conditions, indicating a limited contribution to conductivity. The calculated electron effective mass in BaSnO3, with a value of 0.21 me, and the very high mobility reported recently in La-doped BaSnO3 single-crystals, suggest that remarkably low scattering rates can be achieved in the latter. In the case of SrGeO3, our results point to carrier density and mobility values in the low range for typical polycrystalline TCOs, in line with experiment. |
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Place of Publication |
London |
Editor |
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Wos |
000324920400011 |
Publication Date |
2013-09-24 |
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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 |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
17 |
Open Access |
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Notes |
FWO;Hercules |
Approved |
Most recent IF: 2.649; 2013 IF: 2.223 |
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Call Number |
UA @ lucian @ c:irua:110495 |
Serial |
2574 |
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Permanent link to this record |
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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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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 |
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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Permanent link to this record |
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Author |
Zhang, Q.-Z.; Bogaerts, A. |
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Title |
Capacitive electrical asymmetry effect in an inductively coupled plasma reactor |
Type |
A1 Journal Article |
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Year |
2018 |
Publication |
Plasma Sources Science & Technology |
Abbreviated Journal |
Plasma Sources Sci T |
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Volume |
27 |
Issue |
10 |
Pages |
105019 |
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Keywords |
A1 Journal Article; electrical asymmetry effect, inductively coupled plasma, self-bias, independent control of the ion fluxes and ion energy; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
The electrical asymmetry effect is realized by applying multiple frequency power sources
(13.56 MHz and 27.12 MHz) to a capacitively biased substrate electrode in a specific inductively
coupled plasma reactor. On the one hand, by adjusting the phase angle θ between the multiple
frequency power sources, an almost linear self-bias develops on the substrate electrode, and
consequently the ion energy can be well modulated, while the ion flux stays constant within a
large range of θ. On the other hand, the plasma density and ion flux can be significantly
modulated by tuning the inductive power supply, while only inducing a small change in the self-
bias. Independent control of self-bias/ion energy and ion flux can thus be realized in this specific
inductively coupled plasma reactor. |
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Corporate Author |
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Place of Publication |
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Wos |
000448434100001 |
Publication Date |
2018-10-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1361-6595 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.302 |
Times cited |
1 |
Open Access |
Not_Open_Access |
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Notes |
We acknowledge financial support from the European Marie Skłodowska-Curie Individual Fellowship within H2020 (Grant Agreement 702604). This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. |
Approved |
Most recent IF: 3.302 |
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Call Number |
PLASMANT @ plasmant @c:irua:155506 |
Serial |
5069 |
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Permanent link to this record |
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Author |
Xu, W.; Buelens, L.C.; Galvita, V.V.; Bogaerts, A.; Meynen, V. |
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Title |
Improving the performance of gliding arc plasma-catalytic dry reforming via a new post-plasma tubular catalyst bed |
Type |
A1 Journal Article |
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Year |
2024 |
Publication |
Journal of CO2 Utilization |
Abbreviated Journal |
Journal of CO2 Utilization |
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Volume |
83 |
Issue |
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Pages |
102820 |
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Keywords |
A1 Journal Article; Dry reforming Gliding arc plasma Plasma catalytic DRM Ni-based mixed oxide Post-plasma catalysis; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
A combination of a gliding arc plasmatron (GAP) reactor and a newly designed tubular catalyst bed (N-bed) was applied to investigate the post-plasma catalytic (PPC) effect for dry reforming of methane (DRM). As comparison, a traditional plasma catalyst bed (T-bed) was also utilized. The post-plasma catalytic effect of a Ni-based mixed oxide (Ni/MO) catalyst with a thermal catalytic performance of 77% CO2 and 86% CH4 conversion at 700 ℃ was studied. Although applying the T-bed had little effect on plasma based CO2 and CH4 conversion, an increase in selectivity to H2 was obtained with a maximum value of 89% at a distance of 2 cm. However, even when only α-Al2O3 packing material was used in the N-bed configuration, compared to the plasma alone and the T-bed, an increase of the CO2 and CH4 conversion from 53% and 53% to 69% and 69% to 83% was achieved. Addition of the Ni/MO catalyst further enhanced the DRM reaction, resulting in conversions of 79% for CO2 and 91% for
CH4. Hence, although no insulation nor external heating was applied to the N-bed post plasma, it provides a slightly better conversion than the thermal catalytic performance with the same catalyst, while being fully electrically driven. In addition, an enhanced CO selectivity to 96% was obtained and the energy cost was reduced from ~ 6 kJ/L (plasma alone) to 4.3 kJ/L. To our knowledge, it is the first time that a post-plasma catalytic system achieves this excellent catalytic performance for DRM without extra external heating or insulation. |
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Wos |
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Publication Date |
2024-05-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2212-9820 |
ISBN |
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Additional Links |
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Impact Factor |
7.7 |
Times cited |
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Open Access |
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Notes |
Wencong Xu, Vladimir V. Galvita, Annemie Bogaerts, and Vera Meynen would like to acknowledge the VLAIO Catalisti Moonshot project D2M and the VLAIO Catalisti transition project CO2PERATE (HBC.2017.0692). Lukas C. Buelens acknowledges financial support from the Fund for Scientific Research Flanders (FWO Flanders) through a postdoctoral fellowship grant 12E5623N. Vladimir V. Galvita also acknowledges a personal grant from the Research Fund of Ghent University (BOF; 01N16319). |
Approved |
Most recent IF: 7.7; 2024 IF: 4.292 |
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Call Number |
PLASMANT @ plasmant @ |
Serial |
9131 |
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Permanent link to this record |
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Author |
Sorée, B.; Magnus, W.; Pourtois, G. |
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Title |
Analytical and self-consistent quantum mechanical model for a surrounding gate MOS nanowire operated in JFET mode |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Journal of computational electronics |
Abbreviated Journal |
J Comput Electron |
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Volume |
7 |
Issue |
3 |
Pages |
380-383 |
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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 |
We derive an analytical model for the electrostatics and the drive current in a silicon nanowire operating in JFET mode. We show that there exists a range of nanowire radii and doping densities for which the nanowire JFET satisfies reasonable device characteristics. For thin nanowires we have developed a self-consistent quantum mechanical model to obtain the electronic structure. |
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Place of Publication |
S.l. |
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Wos |
000208473800067 |
Publication Date |
2008-02-20 |
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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 |
1569-8025;1572-8137; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.526 |
Times cited |
70 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.526; 2008 IF: NA |
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Call Number |
UA @ lucian @ c:irua:89504 |
Serial |
107 |
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Permanent link to this record |
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Author |
Pham, A.-T.; Zhao, Q.-T.; Jungemann, C.; Meinerzhagen, B.; Mantl, S.; Sorée, B.; Pourtois, G. |
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Title |
Comparison of strained SiGe heterostructure-on-insulator (0 0 1) and (1 1 0) PMOSFETs : CV characteristics, mobility, and ON current |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Solid state electronics |
Abbreviated Journal |
Solid State Electron |
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Volume |
65-66 |
Issue |
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Pages |
64-71 |
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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 |
Strained SiGe heterostructure-on-insulator (0 0 1) and (1 1 0) PMOSFETs are investigated including important aspects like CV characteristics, mobility, and ON current. The simulations are based on the self-consistent solution of 6 × 6 k · p Schrödinger Equation, multi subband Boltzmann Transport Equation and Poisson Equation, and capture size quantization, strain, crystallographic orientation, and SiGe alloy effects on a solid physical basis. The simulation results are validated by comparison with different experimental data sources. The simulation results show that the strained SiGe HOI PMOSFET with (1 1 0) surface orientation has a higher gate capacitance and a much higher mobility and ON current compared to a similar device with the traditional (0 0 1) surface orientation. |
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Place of Publication |
Oxford |
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Wos |
000297182700012 |
Publication Date |
2011-07-29 |
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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 |
0038-1101; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.58 |
Times cited |
2 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 1.58; 2011 IF: 1.397 |
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Call Number |
UA @ lucian @ c:irua:92866 |
Serial |
433 |
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Permanent link to this record |
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Author |
Compemolle, S.; Pourtois, G.; Sorée, B.; Magnus, W.; Chibotaru, L.F.; Ceulemans, A. |
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Title |
Conductance of a copper-nanotube bundle interface: impact of interface geometry and wave-function interference |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
77 |
Issue |
19 |
Pages |
193406,1-4 |
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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 |
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Address |
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Corporate Author |
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Publisher |
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Place of Publication |
Lancaster, Pa |
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Language |
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Wos |
000256971600032 |
Publication Date |
2008-05-20 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
8 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836; 2008 IF: 3.322 |
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Call Number |
UA @ lucian @ c:irua:70215 |
Serial |
479 |
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Permanent link to this record |
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Author |
Chen, Z.; Kong, M.; Milošević, M.V.; Wu, Y. |
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Title |
Ground state configurations of two-dimensional plasma crystals under long-range attractive particle interaction force |
Type |
A1 Journal article |
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Year |
2003 |
Publication |
Physica scripta |
Abbreviated Journal |
Phys Scripta |
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Volume |
67 |
Issue |
5 |
Pages |
439 |
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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 |
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Address |
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Corporate Author |
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Publisher |
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Place of Publication |
Stockholm |
Editor |
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Language |
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Wos |
000183154800014 |
Publication Date |
2003-07-31 |
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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 |
0031-8949;1402-4896; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.28 |
Times cited |
4 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.28; 2003 IF: 0.688 |
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Call Number |
UA @ lucian @ c:irua:57249 |
Serial |
1385 |
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Permanent link to this record |
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Author |
Ariskin, D.A.; Schweigert, I.V.; Alexandrov, A.L.; Bogaerts, A.; Peeters, F.M. |
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Title |
Modeling of chemical processes in the low pressure capacitive radio frequency discharges in a mixture of Ar/C2H2 |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
105 |
Issue |
6 |
Pages |
063305,1-063305,9 |
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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 |
We study the properties of a capacitive 13.56 MHz discharge with a mixture of Ar/C<sub>2</sub>H<sub>2</sub> taking into account the plasmochemistry and growth of heavy hydrocarbons. A hybrid model was developed to combine the kinetic description for electron motion and the fluid approach for negative and positive ion transports and plasmochemical processes. A significant change in plasma parameters related to injection of 5.8% portion of acetylene in argon was observed and analyzed. We found that the electronegativity of the mixture is about 30%. The densities of negatively and positively charged heavy hydrocarbons are sufficiently large to be precursors for the formation of nanoparticles in the discharge volume. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000264774000059 |
Publication Date |
2009-03-26 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0021-8979; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.068 |
Times cited |
21 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.068; 2009 IF: 2.072 |
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|
Call Number |
UA @ lucian @ c:irua:74496 |
Serial |
2121 |
|
Permanent link to this record |
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Author |
Pham, A.-T.; Sorée, B.; Magnus, W.; Jungemann, C.; Meinerzhagen, B.; Pourtois, G. |
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Title |
Quantum simulations of electrostatics in Si cylindrical junctionless nanowire nFETs and pFETs with a homogeneous channel including strain and arbitrary crystallographic orientations |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
Solid state electronics |
Abbreviated Journal |
Solid State Electron |
|
|
Volume |
71 |
Issue |
|
Pages |
30-36 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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|
Abstract |
Simulation results of electrostatics in Si cylindrical junctionless nanowire transistors with a homogenous channel are presented. Junctionless transistors including strain and arbitrary crystallographic orientations are studied. Size quantization effects are simulated by self-consistent solutions of the Poisson and Schrodinger equations. The 6 x 6 k.p method is employed for the calculation of the valence subband structure in a junctionless nanowire pFET. The influence of stress/strain and crystallographic channel orientation on to the electrostatics in terms of subband structure, charge density, and C-V curve is systematically studied. (C) 2011 Elsevier Ltd. All rights reserved. |
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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 |
Oxford |
Editor |
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Language |
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Wos |
000303033800007 |
Publication Date |
2011-12-01 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0038-1101; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
1.58 |
Times cited |
2 |
Open Access |
|
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|
Notes |
; ; |
Approved |
Most recent IF: 1.58; 2012 IF: 1.482 |
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|
Call Number |
UA @ lucian @ c:irua:98245 |
Serial |
2786 |
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Permanent link to this record |
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Author |
Cai, H.-bo; Yu, W.; Zhu, S.-ping; Zheng, C.-yang; Cao, L.-hua; Li, B.; Chen, Z.Y.; Bogaerts, A. |
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Title |
Short-pulse laser absorption in very steep plasma density gradients |
Type |
A1 Journal article |
|
Year |
2006 |
Publication |
Physics of plasmas |
Abbreviated Journal |
Phys Plasmas |
|
|
Volume |
13 |
Issue |
|
Pages |
094504,1-4 |
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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 |
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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 |
Woodbury, N.Y. |
Editor |
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Language |
|
Wos |
000240877800057 |
Publication Date |
2006-09-15 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1070-664X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.115 |
Times cited |
17 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.115; 2006 IF: 2.258 |
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|
Call Number |
UA @ lucian @ c:irua:59375 |
Serial |
2995 |
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Permanent link to this record |
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Author |
Schoeters, B.; Neyts, E.C.; Khalilov, U.; Pourtois, G.; Partoens, B. |
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Title |
Stability of Si epoxide defects in Si nanowires : a mixed reactive force field/DFT study |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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|
Volume |
15 |
Issue |
36 |
Pages |
15091-15097 |
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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 |
Modeling the oxidation process of silicon nanowires through reactive force field based molecular dynamics simulations suggests that the formation of Si epoxide defects occurs both at the Si/SiOx interface and at the nanowire surface, whereas for flat surfaces, this defect is experimentally observed to occur only at the interface as a result of stress. In this paper, we argue that the increasing curvature stabilizes the defect at the nanowire surface, as suggested by our density functional theory calculations. The latter can have important consequences for the opto-electronic properties of thin silicon nanowires, since the epoxide induces an electronic state within the band gap. Removing the epoxide defect by hydrogenation is expected to be possible but becomes increasingly difficult with a reduction of the diameter of the nanowires. |
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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 |
000323520600029 |
Publication Date |
2013-07-16 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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|
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
4.123 |
Times cited |
3 |
Open Access |
|
|
|
Notes |
; BS gratefully acknowledges financial support of the IWT, Institute for the Promotion of Innovation by Science and Technology in Flanders, via the SBO project “SilaSol”. This work was carried out 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 and the Universiteit Antwerpen. ; |
Approved |
Most recent IF: 4.123; 2013 IF: 4.198 |
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|
Call Number |
UA @ lucian @ c:irua:110793 |
Serial |
3130 |
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Permanent link to this record |
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Author |
Cao, L.-H.; Yu, W.; Xu, H.; Zheng, C.-Y.; Liu, Z.-J.; Li, B.; Bogaerts, A. |
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Title |
Terahertz radiation from oscillating electrons in laser-induced wake fields |
Type |
A1 Journal article |
|
Year |
2004 |
Publication |
Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics |
Abbreviated Journal |
Phys Rev E |
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|
Volume |
70 |
Issue |
|
Pages |
046408,1-7 |
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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 |
Strong terahertz (1THz=1012Hz) radiation can be generated by the electron oscillation in fs-laser-induced wake fields. The interaction of a fs-laser pulse with a low-density plasma layer is studied in detail using numerical simulations. The spatial distribution and temporal evolution of terahertz electron current developed in a low-density plasma layer are presented, which enables us to calculate the intensity distribution of THz radiation. It is shown that laser and plasma parameters, such as laser intensity, pulse width, and background plasma density, are of key importance to the process. The optimum condition for wake-field excitation and terahertz emission is discussed upon the simulation results. Radiation peaked at 6.4 THz, with 900 fs duration and 9% bandwidth, can be generated in a plasma of density 5×1017cm−3. It turns out that the maximum radiation intensity scales as n03a04 when wake field is resonantly excited, where n0 and a0 are, respectively, the plasma density and the normalized field amplitude of the laser pulse. |
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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 |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000225689600086 |
Publication Date |
2004-10-14 |
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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 |
|
Series Issue |
|
Edition |
|
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|
ISSN |
1539-3755;1550-2376; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.366 |
Times cited |
9 |
Open Access |
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|
Notes |
|
Approved |
Most recent IF: 2.366; 2004 IF: NA |
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Call Number |
UA @ lucian @ c:irua:49818 |
Serial |
3509 |
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Permanent link to this record |
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Author |
Kosimov, D.P.; Dzhurakhalov, A.A.; Peeters, F.M. |
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Title |
Theoretical study of the stable states of small carbon clusters Cn (n=210) |
Type |
A1 Journal article |
|
Year |
2008 |
Publication |
Physical review : B : solid state |
Abbreviated Journal |
Phys Rev B |
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Volume |
78 |
Issue |
23 |
Pages |
235433,1-235433,8 |
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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 |
Both even- and odd-numbered neutral carbon clusters Cn (n=210) are systematically studied using the energy minimization method and the modified Brenner potential for the carbon-carbon interactions. Many stable configurations were found, and several new isomers are predicted. For the lowest energy stable configurations we obtained their binding energies and bond lengths. We found that for n5 the linear isomer is the most stable one while for n>5 the monocyclic isomer becomes the most stable. The latter was found to be regular for all studied clusters. The dependence of the binding energy for linear and cyclic clusters versus the cluster size n (n=210) is found to be in good agreement with several previous calculations, in particular with ab initio calculations as well as with experimental data for n=25. |
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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 |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000262245400119 |
Publication Date |
2008-12-24 |
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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 |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.836 |
Times cited |
35 |
Open Access |
|
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|
Notes |
|
Approved |
Most recent IF: 3.836; 2008 IF: 3.322 |
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|
Call Number |
UA @ lucian @ c:irua:76006 |
Serial |
3613 |
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Permanent link to this record |
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Author |
Schoeters, B.; Leenaerts, O.; Pourtois, G.; Partoens, B. |
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Title |
Ab-initio study of the segregation and electronic properties of neutral and charged B and P dopants in Si and Si/SiO2 nanowires |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
118 |
Issue |
118 |
Pages |
104306 |
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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 |
We perform first-principles calculations to investigate the preferred positions of B and P dopants, both neutral and in their preferred charge state, in Si and Si/SiO2 core-shell nanowires (NWs). In order to understand the observed trends in the formation energy, we isolate the different effects that determine these formation energies. By making the distinction between the unrelaxed and the relaxed formation energy, we separate the impact of the relaxation from that of the chemical environment. The unrelaxed formation energies are determined by three effects: (i) the effect of strain caused by size mismatch between the dopant and the host atoms, (ii) the local position of the band edges, and (iii) a screening effect. In the case of the SiNW (Si/SiO2 NW), these effects result in an increase of the formation energy away from the center (interface). The effect of relaxation depends on the relative size mismatch between the dopant and host atoms. A large size mismatch causes substantial relaxation that reduces the formation energy considerably, with the relaxation being more pronounced towards the edge of the wires. These effects explain the surface segregation of the B dopants in a SiNW, since the atomic relaxation induces a continuous drop of the formation energy towards the edge. However, for the P dopants, the formation energy starts to rise when moving from the center but drops to a minimum just next to the surface, indicating a different type of behavior. It also explains that the preferential location for B dopants in Si/SiO2 core-shell NWs is inside the oxide shell just next to the interface, whereas the P dopants prefer the positions next to the interface inside the Si core, which is in agreement with recent experiments. These preferred locations have an important impact on the electronic properties of these core-shell NWs. Our simulations indicate the possibility of hole gas formation when B segregates into the oxide shell. |
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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 |
|
Editor |
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Language |
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Wos |
000361636900031 |
Publication Date |
2015-09-09 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0021-8979 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.068 |
Times cited |
3 |
Open Access |
|
|
|
Notes |
This work was carried out 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 and the Universiteit Antwerpen. |
Approved |
Most recent IF: 2.068; 2015 IF: 2.183 |
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Call Number |
c:irua:128729 |
Serial |
4056 |
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Permanent link to this record |
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Author |
Dabaghmanesh, S.; Neyts, E.C.; Partoens, B. |
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Title |
van der Waals density functionals applied to corundum-type sesquioxides : bulk properties and adsorption of CH3 and C6H6 on (0001) surfaces |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
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Volume |
18 |
Issue |
18 |
Pages |
23139-23146 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
van der Waals (vdW) forces play an important role in the adsorption of molecules on the surface of solids. However, the choice of the most suitable vdW functional for different systems is an essential problem which must be addressed for different systems. The lack of a systematic study on the performance of the vdW functionals in the bulk and adsorption properties of metal-oxides motivated us to examine different vdW approaches and compute the bulk and molecular adsorption properties of alpha-Cr2O3, alpha-Fe2O3, and alpha-Al2O3. For the bulk properties, we compared our results for the heat of formation, cohesive energy, lattice parameters and bond distances between the different vdW functionals and available experimental data. Next we studied the adsorption of benzene and CH3 molecules on top of different oxide surfaces. We employed different approximations to exchange and correlation within DFT, namely, the Perdew-Burke-Ernzerhof (PBE) GGA, (PBE)+U, and vdW density functionals [ DFT(vdW-DF/DF2/optPBE/optB86b/optB88)+U] as well as DFT-D2/D3(+U) methods of Grimme for the bulk calculations and optB86b-vdW(+U) and DFT-D2(+U) for the adsorption energy calculations. Our results highlight the importance of vdW interactions not only in the adsorption of molecules, but importantly also for the bulk properties. Although the vdW contribution in the adsorption of CH3 (as a chemisorption interaction) is less important compared to the adsorption of benzene (as a physisorption interaction), this contribution is not negligible. Also adsorption of benzene on ferryl/chromyl terminated surfaces shows an important chemisorption contribution in which the vdW interactions become less significant. |
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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 |
000382109300040 |
Publication Date |
2016-07-27 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.123 |
Times cited |
6 |
Open Access |
|
|
|
Notes |
; This work was supported by the Strategic Initiative Materials in Flanders (SIM). The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; |
Approved |
Most recent IF: 4.123 |
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|
Call Number |
UA @ lucian @ c:irua:135701 |
Serial |
4311 |
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Permanent link to this record |
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Author |
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 |
|
Abbreviated Series Title |
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Series Volume |
|
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 |
|
|
Impact Factor |
3.108 |
Times cited |
9 |
Open Access |
OpenAccess |
|
|
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 |
|
|
Call Number |
UA @ lucian @ c:irua:141543 |
Serial |
4528 |
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Permanent link to this record |
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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 |
|
Year |
2017 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
|
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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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 |
000408671600026 |
Publication Date |
2017-08-01 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.123 |
Times cited |
16 |
Open Access |
OpenAccess |
|
|
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 |
|
|
Call Number |
UA @ lucian @ c:irua:145621 |
Serial |
4735 |
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Permanent link to this record |
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Author |
Dabaghmanesh, S.; Neek-Amal, M.; Partoens, B.; Neyts, E.C. |
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Title |
The formation of Cr2O3 nanoclusters over graphene sheet and carbon nanotubes |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
|
Volume |
687 |
Issue |
|
Pages |
188-193 |
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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 |
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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 |
Amsterdam |
Editor |
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Language |
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Wos |
000412453700030 |
Publication Date |
2017-09-06 |
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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 |
0009-2614 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.815 |
Times cited |
2 |
Open Access |
Not_Open_Access: Available from 01.11.2019
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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: 1.815 |
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Call Number |
UA @ lucian @ c:irua:146646 |
Serial |
4795 |
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Permanent link to this record |
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Author |
Dabral, A.; Pourtois, G.; Sankaran, K.; Magnus, W.; Yu, H.; de de Meux, A.J.; Lu, A.K.A.; Clima, S.; Stokbro, K.; Schaekers, M.; Collaert, N.; Horiguchi, N.; Houssa, M. |
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Title |
Study of the intrinsic limitations of the contact resistance of metal/semiconductor interfaces through atomistic simulations |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
ECS journal of solid state science and technology |
Abbreviated Journal |
Ecs J Solid State Sc |
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Volume |
7 |
Issue |
6 |
Pages |
N73-N80 |
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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 |
In this contribution, we report a fundamental study of the factors that set the contact resistivity between metals and highly doped n-type 2D and 3D semiconductors. We investigate the case of n-type doped Si contacted with amorphous TiSi combining first principles calculations with Non-Equilibrium Green functions transport simulations. The evolution of the intrinsic contact resistivity with the doping concentration is found to saturate at similar to 2 x 10(-10) Omega.cm(2) for the case of TiSi and imposes an intrinsic limit to the ultimate contact resistance achievable for n-doped Silamorphous-TiSi (aTiSi). The limit arises from the intrinsic properties of the semiconductors and of the metals such as their electron effective masses and Fermi energies. We illustrate that, in this regime, contacting heavy electron effective mass metals with semiconductor helps reducing the interface intrinsic contact resistivity. This observation seems to hold true regardless of the 3D character of the semiconductor, as illustrated for the case of three 2D semiconducting materials, namely MoS2, ZrS2 and HfS2. (C) The Author(s) 2018. Published by ECS. |
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Corporate Author |
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Thesis |
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Publisher |
Electrochemical society |
Place of Publication |
Pennington (N.J.) |
Editor |
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Language |
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Wos |
000440836000004 |
Publication Date |
2018-05-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2162-8769; 2162-8777 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.787 |
Times cited |
2 |
Open Access |
Not_Open_Access |
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Notes |
; The authors thank the imec core CMOS program members, the European Commission, its TAKEMI5 ECSEL research project and the local authorities for their support. ; |
Approved |
Most recent IF: 1.787 |
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Call Number |
UA @ lucian @ c:irua:153205UA @ admin @ c:irua:153205 |
Serial |
5130 |
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Permanent link to this record |
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Author |
Hu, L.; Amini, M.N.; Wu, Y.; Jin, Z.; Yuan, J.; Lin, R.; Wu, J.; Dai, Y.; He, H.; Lu, Y.; Lu, J.; Ye, Z.; Han, S.-T.; Ye, J.; Partoens, B.; Zeng, Y.-J.; Ruan, S. |
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Title |
Charge transfer doping modulated raman scattering and enhanced stability of black phosphorus quantum dots on a ZnO nanorod |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Advanced Optical Materials |
Abbreviated Journal |
Adv Opt Mater |
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Volume |
6 |
Issue |
15 |
Pages |
1800440 |
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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 |
Black phosphorus (BP) has recently triggered an unprecedented interest in the 2D community. However, many of its unique properties are not exploited and the well-known environmental vulnerability is not conquered. Herein, a type-I mixed-dimensional (0D-1D) van der Waals heterojunction is developed, where three-atomic-layer BP quantum dots (QDs) are assembled on a single ZnO nanorod (NR). By adjusting the indium (In) content in ZnO NRs, the degree and even the direction of surface charge transfer doping within the heterojunction can be tuned, which result in selective Raman scattering enhancements between ZnO and BP. The maximal enhancement factor is determined as 4340 for BP QDs with sub-ppm level. Furthermore, an unexpected long-term ambient stability (more than six months) of BP QDs is revealed, which is ascribed to the electron doping from ZnO:In NRs. The first demonstration of selective Raman enhancements between two inorganic semiconductors as well as the improved stability of BP shed light on this emerging 2D material. |
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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 |
000440815200023 |
Publication Date |
2018-05-18 |
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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 |
2195-1071 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.875 |
Times cited |
37 |
Open Access |
Not_Open_Access |
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Notes |
; L. Hu and M. N. Amini contributed equally to this work. This work was supported by the National Natural Science Foundation of China under Grant Nos. 51502178, 81571763 and 81622026, the Shenzhen Science and Technology Project under Grant Nos. JCYJ20150324141711644, JCYJ20170412105400428, KQJSCX20170727101208249 and JCYJ20170302153853962. Parts of the computational calculations were carried out using the HPC infrastructure at University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, supported financially by the FWO-Vlaanderen and the Flemish Government (EWI Department). L. H. acknowledges the PhD Start-up Fund of Natural Science Foundation of Guangdong Province under Grand No. 2017A030310072. J. Y. acknowledges the funding of Shanghai Jiao Tong University (Nos. YG2016MS51 and YG2017MS54). ; |
Approved |
Most recent IF: 6.875 |
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Call Number |
UA @ lucian @ c:irua:153112UA @ admin @ c:irua:153112 |
Serial |
5082 |
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Permanent link to this record |
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Author |
de Aquino, B.R.H.; Ghorbanfekr-Kalashami, H.; Neek-Amal, M.; Peeters, F.M. |
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Title |
Ionized water confined in graphene nanochannels |
Type |
A1 Journal article |
|
Year |
2019 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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|
Volume |
21 |
Issue |
18 |
Pages |
9285-9295 |
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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 |
When confined between graphene layers, water behaves differently from the bulk and exhibits unusual properties such as fast water flow and ordering into a crystal. The hydrogen-bonded network is affected by the limited space and by the characteristics of the confining walls. The presence of an extraordinary number of hydronium and hydroxide ions in narrow channels has the following effects: (i) they affect water permeation through the channel, (ii) they may interact with functional groups on the graphene oxide surface and on the edges, and (iii) they change the thermochemistry of water, which are fundamentally important to understand, especially when confined water is subjected to an external electric field. Here we study the physical properties of water when confined between two graphene sheets and containing hydronium and hydroxide. We found that: (i) there is a disruption in the solvation structure of the ions, which is also affected by the layered structure of confined water, (ii) hydronium and hydroxide occupy specific regions inside the nanochannel, with a prevalence of hydronium (hydroxide) ions at the edges (interior), and (iii) ions recombine more slowly in confined systems than in bulk water, with the recombination process depending on the channel height and commensurability between the size of the molecules and the nanochannel height – a decay of 20% (40%) in the number of ions in 8 ps is observed for a channel height of h = 7 angstrom (bulk water). Our work reveals distinctive properties of water confined in a nanocapillary in the presence of additional hydronium and hydroxide ions. |
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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 |
000472922500028 |
Publication Date |
2019-03-22 |
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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 |
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 |
10 |
Open Access |
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Notes |
; This work was supported by the Fund for Scientific Research Flanders (FWO-Vl) and the Methusalem programe. ; |
Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:161377 |
Serial |
5419 |
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Permanent link to this record |
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Author |
Jalali, H.; Ghorbanfekr, H.; Hamid, I.; Neek-Amal, M.; Rashidi, R.; Peeters, F.M. |
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Title |
Out-of-plane permittivity of confined water |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical Review E |
Abbreviated Journal |
Phys Rev E |
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Volume |
102 |
Issue |
2 |
Pages |
022803 |
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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 |
The dielectric properties of confined water is of fundamental interest and is still controversial. For water confined in channels with height smaller than h = 8 angstrom, we found a commensurability effect and an extraordinary decrease in the out-of-plane dielectric constant down to the limit of the dielectric constant of optical water. Spatial resolved polarization density data obtained from molecular dynamics simulations are found to be antisymmetric across the channel and are used as input in a mean-field model for the dielectric constant as a function of the height of the channel for h > 15 angstrom. Our results are in excellent agreement with a recent experiment [L. Fumagalli et al., Science 360, 1339 (2018)]. |
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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 |
000560660400004 |
Publication Date |
2020-08-11 |
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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 |
1539-3755; 1550-2376 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.366 |
Times cited |
38 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:171157 |
Serial |
6574 |
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Permanent link to this record |
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Author |
Foumani, A.A.; Forster, D.J.; Ghorbanfekr, H.; Weber, R.; Graf, T.; Niknam, A.R. |
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Title |
Atomistic simulation of ultra-short pulsed laser ablation of metals with single and double pulses : an investigation of the re-deposition phenomenon |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
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Volume |
537 |
Issue |
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Pages |
147775 |
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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 |
The demand for higher throughput in the processing of materials with ultra-short pulsed lasers has motivated studies on the use of double pulses (DP). It has been observed in such studies that at relatively high time delays between the two pulses, the ablated volume is lower than that for a single pulse (SP). This has been attributed to the shielding of the second pulse and the re-deposition of the material removed by the first pulse. The investigation of re-deposition in copper with the aid of atomistic simulations is the main objective of this study. Nevertheless, a computational investigation of SP-ablation and experimental measurement of the SP-ablation depths and threshold fluence are also covered. The applied computational apparatus comprises a combination of molecular dynamics with the two-temperature model and the Helmholtz wave equation. The analysis of the simulation results shows that the derived quantities like the SP-ablation threshold fluence and the ratio of DP ablation depth to SP-ablation depth are in agreement with the experimental values. An important finding of this study is that the characteristics of the re-deposition process are highly dependent on the fluence. |
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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 |
000582798700006 |
Publication Date |
2020-09-13 |
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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 |
0169-4332 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.387 |
Times cited |
2 |
Open Access |
Not_Open_Access |
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Notes |
; The authors thank the Center for High-Performance Computing at Shahid Beheshti University of Iran (SARMAD) for making available the computational resources required for this work. ; |
Approved |
Most recent IF: 3.387 |
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Call Number |
UA @ admin @ c:irua:174299 |
Serial |
6683 |
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Permanent link to this record |
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Author |
Faraji, F.; Neek-Amal, M.; Neyts, E.C.; Peeters, F.M. |
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Title |
Cation-controlled permeation of charged polymers through nanocapillaries |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Physical review E |
Abbreviated Journal |
Phys Rev E |
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Volume |
107 |
Issue |
3 |
Pages |
034501-34510 |
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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 |
Molecular dynamics simulations are used to study the effects of different cations on the permeation of charged polymers through flat capillaries with heights below 2 nm. Interestingly, we found that, despite being monovalent, Li+ , Na+ , and K+ cations have different effects on polymer permeation, which consequently affects their transmission speed throughout those capillaries. We attribute this phenomenon to the interplay of the cations' hydration free energies and the hydrodynamic drag in front of the polymer when it enters the capillary. Different alkali cations exhibit different surface versus bulk preferences in small clusters of water under the influence of an external electric field. This paper presents a tool to control the speed of charged polymers in confined spaces using cations. |
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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 |
000955986000006 |
Publication Date |
2023-03-17 |
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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 |
2470-0053 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.4 |
Times cited |
1 |
Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 2.4; 2023 IF: 2.366 |
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Call Number |
UA @ admin @ c:irua:196089 |
Serial |
7586 |
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Permanent link to this record |
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Author |
Khalilov, U.; Yusupov, M.; Eshonqulov, Gb.; Neyts, Ec.; Berdiyorov, Gr. |
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Title |
Atomic level mechanisms of graphene healing by methane-based plasma radicals |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
FlatChem |
Abbreviated Journal |
FlatChem |
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Volume |
39 |
Issue |
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Pages |
100506 |
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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 |
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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 |
000990342500001 |
Publication Date |
2023-04-19 |
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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 |
2452-2627 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
6.2 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
U.K., M.Y. and G.B.E. acknowledge the support of the Agency for Innovative Development of the Republic of Uzbekistan (Grant numbers F-FA-2021-512 and FZ-2020092435). The computational resources and services used in this work were partially provided by the HPC core facility CalcUA of the Universiteit Antwerpen and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. |
Approved |
Most recent IF: 6.2; 2023 IF: NA |
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Call Number |
PLASMANT @ plasmant @c:irua:197442 |
Serial |
8813 |
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Permanent link to this record |
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Author |
Kosimov, D.P.; Dzhurakhalov, A.A.; Peeters, F.M. |
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Title |
Carbon clusters: from ring structures to nanographene |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
81 |
Issue |
19 |
Pages |
195414,1-195414,12 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Integrated Molecular Plant Physiology Research (IMPRES); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The lowest-energy configurations of Cn(n≤55) clusters are obtained using the energy-minimization technique with the conjugate gradient method where a modified Brenner potential is invoked to describe the carbon and hydrocarbon interaction. We found that the ground-state configuration consists of a single ring for small number of C atoms and multiring structures are found with increasing n, which can be in planar, bowl-like or caplike form. Contrary to previous predictions, the binding energy Eb does not show even-odd oscillations and only small jumps are found in the Eb(n) curve as a consequence of specific types of edges or equivalently the number of secondary atoms. We found that hydrogenation of the edge atoms may change the ground-state configuration of the nanocluster. In both cases we determined the magic clusters. Special attention is paid to trigonal and hexagonal shaped carbon clusters and to clusters having a graphenelike configuration. Trigonal clusters are never the ground state while hexagonal-shaped clusters are only the ground state when they have zigzag edges. |
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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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Language |
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Wos |
000278142000103 |
Publication Date |
2010-05-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
55 |
Open Access |
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Notes |
; This work was supported by the Belgian Science Policy (IAP) and the Flemish Science Foundation (FWO-V1). ; |
Approved |
Most recent IF: 3.836; 2010 IF: 3.774 |
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Call Number |
UA @ lucian @ c:irua:83385 |
Serial |
278 |
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Permanent link to this record |
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Author |
Xu, W.; Van Alphen, S.; Galvita, V.V.; Meynen, V.; Bogaerts, A. |
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Title |
Effect of Gas Composition on Temperature and CO2Conversion in a Gliding Arc Plasmatron reactor: Insights for Post‐Plasma Catalysis from Experiments and Computation |
Type |
A1 Journal Article |
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Year |
2024 |
Publication |
ChemSusChem |
Abbreviated Journal |
ChemSusChem |
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Volume |
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Issue |
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Pages |
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Keywords |
A1 Journal Article; CO2 conversion · Plasma · Gliding arc plasmatron · Temperature profiles · Computational modelling; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
Plasma‐based CO<sub>2</sub>conversion has attracted increasing interest. However, to understand the impact of plasma operation on post‐plasma processes, we studied the effect of adding N<sub>2</sub>, N<sub>2</sub>/CH<sub>4</sub>and N<sub>2</sub>/CH<sub>4</sub>/H<sub>2</sub>O to a CO<sub>2</sub>gliding arc plasmatron (GAP) to obtain valuable insights into their impact on exhaust stream composition and temperature, which will serve as feed gas and heat for post‐plasma catalysis (PPC). Adding N<sub>2</sub>improves the CO<sub>2</sub>conversion from 4 % to 13 %, and CH<sub>4</sub>addition further promotes it to 44 %, and even to 61 % at lower gas flow rate (6 L/min), allowing a higher yield of CO and hydrogen for PPC. The addition of H<sub>2</sub>O, however, reduces the CO<sub>2</sub>conversion from 55 % to 22 %, but it also lowers the energy cost, from 5.8 to 3 kJ/L. Regarding the temperature at 4.9 cm post‐plasma, N<sub>2</sub>addition increases the temperature, while the CO<sub>2</sub>/CH<sub>4</sub>ratio has no significant effect on temperature. We also calculated the temperature distribution with computational fluid dynamics simulations. The obtained temperature profiles (both experimental and calculated) show a decreasing trend with distance to the exhaust and provide insights in where to position a PPC bed. |
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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 |
001200297300001 |
Publication Date |
2024-04-11 |
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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 |
1864-5631 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.4 |
Times cited |
|
Open Access |
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Notes |
We acknowledge the VLAIO Catalisti Moonshot project D2M and the VLAIO Catalisti transition project CO2PERATE (HBC.2017.0692) for financial support. We acknowledge Gilles Van Loon for his help to make the quartz and steel devices for the reactor. Vladimir V. Galvita also acknowledges a personal grant from the Research Fund of Ghent University (BOF; 01N16319). |
Approved |
Most recent IF: 8.4; 2024 IF: 7.226 |
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Call Number |
PLASMANT @ plasmant @c:irua:205101 |
Serial |
9128 |
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Permanent link to this record |