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Author |
Huygh, S.; Bogaerts, A.; Neyts, E.C. |
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Title |
How Oxygen Vacancies Activate CO2 Dissociation on TiO2 Anatase (001) |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
120 |
Issue |
120 |
Pages |
21659-21669 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The adsorption, dissociation, and diffusion of CO2 on the anatase (001) surface was studied using DFT by means of the generalized gradient approximation using the Perdew−Burcke−Ernzerhof (PBE)-functional and applying corrections for long-range dispersion interactions. Different stable adsorption configurations were identified for the fully oxidized surface. The most stable adsorption configuration is the monodentated carbonate-like structure. Small energy barriers were identified for the conversion of a physisorbed to a chemisorbed configuration.
CO2 dissociation is found to be unfeasible on the stoichiometric surface. The introduction of oxygen vacancy defects gives rise to new highly stable adsorption configurations with a stronger activation of the C−O bonds. This leads to the possibility of exothermic dissociation of CO2 with barriers up to 22.2 kcal/mol,
corresponding to chemical lifetimes of less than 4 s at 300 K. These reactions cause a CO molecule to be formed, which will easily desorb, and the reduced surface to become oxidized. It is clear that oxygen vacancy defects play a key role in the catalytic activity of an anatase (001) surface. Oxygen vacancies play an important role in the dissociation of CO2 on the anatase (001) surface, and will play a significant role in complex problems, such as the catalytic conversion of CO2 to value-added chemicals. |
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Wos |
000384626800055 |
Publication Date |
2016-09-02 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
49 |
Open Access |
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Notes |
Stijn Huygh is funded as an aspirant of the Research Foundation Flanders (FWO, project number 11C0115N). This work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the UAntwerpen. |
Approved |
Most recent IF: 4.536 |
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Call Number |
PLASMANT @ plasmant @ c:irua:136164 |
Serial |
4291 |
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Permanent link to this record |
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Author |
Razzokov, J.; Yusupov, M.; Bogaerts, A. |
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Title |
Oxidation destabilizes toxic amyloid beta peptide aggregation |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Scientific reports |
Abbreviated Journal |
Sci Rep-Uk |
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Volume |
9 |
Issue |
1 |
Pages |
5476 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The aggregation of insoluble amyloid beta (Aβ) peptides in the brain is known to trigger the onset of neurodegenerative diseases, such as Alzheimer’s disease. In spite of the massive number of investigations, the underlying mechanisms to destabilize the Aβ aggregates are still poorly understood. Some studies indicate the importance of oxidation to destabilize the Aβ aggregates. In particular, oxidation induced by cold atmospheric plasma (CAP) has demonstrated promising results in eliminating these toxic aggregates. In this paper, we investigate the effect of oxidation on the stability of an Aβ pentamer. By means of molecular dynamics simulations and umbrella sampling, we elucidate the conformational changes of Aβ pentamer in the presence of oxidized residues, and we estimate the dissociation free energy of the terminal peptide out of the pentamer form. The calculated dissociation free energy of the terminal peptide is also found to decrease with increasing oxidation. This indicates that Aβ pentamer aggregation becomes less favorable upon oxidation. Our study contributes to a better insight in one of the potential mechanisms for inhibition of toxic Aβ peptide aggregation, which is considered to be the main culprit to Alzheimer’s disease. |
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Wos |
000462990000018 |
Publication Date |
2019-04-02 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2045-2322 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.259 |
Times cited |
5 |
Open Access |
OpenAccess |
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Notes |
M.Y. gratefully acknowledges financial support from the Research Foundation – Flanders (FWO), grant 1200216N and 1200219N. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. |
Approved |
Most recent IF: 4.259 |
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Call Number |
PLASMANT @ plasmant @UA @ admin @ c:irua:159367 |
Serial |
5182 |
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Permanent link to this record |
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Author |
Paulussen, S.; Verheyde, B.; Tu, X.; De Bie, C.; Martens, T.; Petrovic, D.; Bogaerts, A.; Sels, B. |
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Title |
Conversion of carbon dioxide to value-added chemicals in atmospheric pressure dielectric barrier discharges |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
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Volume |
19 |
Issue |
3 |
Pages |
034015,1-034015,6 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The aim of this work consists of the evaluation of atmospheric pressure dielectric barrier discharges for the conversion of greenhouse gases into useful compounds. Therefore, pure CO2 feed flows are administered to the discharge zone at varying discharge frequency, power input, gas temperature and feed flow rates, aiming at the formation of CO and O2. The discharge obtained in CO2 is characterized as a filamentary mode with a microdischarge zone in each half cycle of the applied voltage. It is shown that the most important parameter affecting the CO2-conversion levels is the gas flow rate. At low flow rates, both the conversion and the CO-yield are significantly higher. In addition, also an increase in the gas temperature and the power input give rise to higher conversion levels, although the effect on the CO-yield is limited. The optimum discharge frequency depends on the power input level and it cannot be unambiguously stated that higher frequencies give rise to increased conversion levels. A maximum CO2 conversion of 30% is achieved at a flow rate of 0.05 L min−1, a power density of 14.75 W cm−3 and a frequency of 60 kHz. The most energy efficient conversions are achieved at a flow rate of 0.2 L min−1, a power density of 11 W cm−3 and a discharge frequency of 30 kHz. |
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Publisher |
Institute of Physics |
Place of Publication |
Bristol |
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Wos |
000277982800016 |
Publication Date |
2010-05-22 |
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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 |
0963-0252;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 |
116 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.302; 2010 IF: 2.218 |
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Call Number |
UA @ lucian @ c:irua:82408 |
Serial |
512 |
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Permanent link to this record |
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Author |
de de Meux, A.J.; Bhoolokam, A.; Pourtois, G.; Genoe, J.; Heremans, P. |
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Title |
Oxygen vacancies effects in a-IGZO : formation mechanisms, hysteresis, and negative bias stress effects |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Physica status solidi : A : applications and materials science |
Abbreviated Journal |
Phys Status Solidi A |
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Volume |
214 |
Issue |
6 |
Pages |
1600889 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The amorphous oxide semiconductor Indium-Gallium-Zinc-Oxide (a-IGZO) has gained a large technological relevance as a semiconductor for thin-film transistors in active-matrix displays. Yet, major questions remain unanswered regarding the atomic origin of threshold voltage control, doping level, hysteresis, negative bias stress (NBS), and negative bias illumination stress (NBIS). We undertake a systematic study of the effects of oxygen vacancies on the properties of a-IGZO by relating experimental observations to microscopic insights gained from first-principle simulations. It is found that the amorphous nature of the semiconductor allows unusually large atomic relaxations. In some cases, oxygen vacancies are found to behave as perfect shallow donors without the formation of structural defects. Once structural defects are formed, their transition states can vary upon charge and discharge cycles. We associate this phenomenon to a possible presence of hysteresis in the transfer curve of the devices. Under NBS, the creation of oxygen vacancies becomes energetically very stable, hence thermodynamically very likely. This generation process is correlated with the occurrence of the negative bias stress instabilities observed in a-IGZO transistors. While oxygen vacancies can therefore be related to NBS and hysteresis, it appears unlikely from our results that they are direct causes of NBIS, contrary to common belief. |
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Wos |
000403339900012 |
Publication Date |
2017-03-02 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1862-6300 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.775 |
Times cited |
8 |
Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 1.775 |
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Call Number |
UA @ lucian @ c:irua:144219 |
Serial |
4678 |
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Permanent link to this record |
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Author |
Kalitzova, M.; Vlakhov, E.; Marinov, Y.; Gesheva, K.; Ignatova, V.A.; Lebedev, O.; Muntele, C.; Gijbels, R. |
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Title |
Effect of high-frequency electromagnetic field on Te+-implanted (001) Si</tex> |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
Vacuum: the international journal and abstracting service for vacuum science and technology |
Abbreviated Journal |
Vacuum |
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Volume |
76 |
Issue |
2-3 |
Pages |
325-328 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The analysis of high-frequency electromagnetic field (HFEMF) effects on the microstructure and electrical properties of Te+ implanted (0 0 1) Si is reported. Cross-sectional high-resolution transmission electron microscopy (XHRTEM) demonstrates the formation of Te nanoclusters (NCs) embedded in the Si layer amorphized by implantation (a-Si) at fluences greater than or equal to 1 x 10(16) cm(-2). Post-implantation treatment with 0.45 MHz HFEMF leads to enlargement of Te NCs, their diffusion and accumulation at the a-Si surface and formation of laterally connected extended tellurium structures above the percolation threshold, appearing at an ion fluence of 1 x 10(17) cm(-2). AC electrical conductivity measurements show nearly four orders of magnitude decrease of impedance resistivity in this case, which is in good agreement with the results of our structural studies. The results obtained are discussed in terms of the two-phase isotropic spinodal structure. (C) 2004 Elsevier Ltd. All rights reserved. |
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Place of Publication |
Oxford |
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Wos |
000224890100048 |
Publication Date |
2004-08-21 |
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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 |
0042-207X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.53 |
Times cited |
2 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.53; 2004 IF: 0.902 |
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Call Number |
UA @ lucian @ c:irua:95105 |
Serial |
814 |
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Permanent link to this record |
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Author |
Yusupov, M.; Neyts, E.C.; Simon, P.; Berdiyorov, G.; Snoeckx, R.; van Duin, A.C.T.; Bogaerts, A. |
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Title |
Reactive molecular dynamics simulations of oxygen species in a liquid water layer of interest for plasma medicine |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
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Volume |
47 |
Issue |
2 |
Pages |
025205-25209 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The application of atmospheric pressure plasmas in medicine is increasingly gaining attention in recent years, although very little is currently known about the plasma-induced processes occurring on the surface of living organisms. It is known that most bio-organisms, including bacteria, are coated by a liquid film surrounding them, and there might be many interactions between plasma species and the liquid layer before the plasma species reach the surface of the bio-organisms. Therefore, it is essential to study the behaviour of the reactive species in a liquid film, in order to determine whether these species can travel through this layer and reach the biomolecules, or whether new species are formed along the way. In this work, we investigate the interaction of reactive oxygen species (i.e. O, OH, HO2 and H2O2) with water, which is assumed as a simple model system for the liquid layer surrounding biomolecules. Our computational investigations show that OH, HO2 and H2O2 can travel deep into the liquid layer and are hence in principle able to reach the bio-organism. Furthermore, O, OH and HO2 radicals react with water molecules through hydrogen-abstraction reactions, whereas no H-abstraction reaction takes place in the case of H2O2. This study is important to gain insight into the fundamental operating mechanisms in plasma medicine, in general, and the interaction mechanisms of plasma species with a liquid film, in particular. |
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Publisher |
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Place of Publication |
London |
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Wos |
000329108000013 |
Publication Date |
2013-12-13 |
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Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0022-3727;1361-6463; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.588 |
Times cited |
51 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.588; 2014 IF: 2.721 |
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Call Number |
UA @ lucian @ c:irua:112286 |
Serial |
2823 |
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Permanent link to this record |
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Author |
Khalilov, U.; Pourtois, G.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C. |
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Title |
Reactive molecular dynamics simulations on SiO2-coated ultra-small Si-nanowires |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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Volume |
5 |
Issue |
2 |
Pages |
719-725 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The application of coreshell SiSiO2 nanowires as nanoelectronic devices strongly depends on their structure, which is difficult to tune precisely. In this work, we investigate the formation of the coreshell nanowires at the atomic scale, by reactive molecular dynamics simulations. The occurrence of two temperature-dependent oxidation mechanisms of ultra-small diameter Si-NWs is demonstrated. We found that control over the Si-core radius and the SiOx (x ≤ 2) oxide shell is possible by tuning the growth temperature and the initial Si-NW diameter. Two different structures were obtained, i.e., ultrathin SiO2 silica nanowires at high temperature and Si core|ultrathin SiO2 silica nanowires at low temperature. The transition temperature is found to linearly decrease with the nanowire curvature. Finally, the interfacial stress is found to be responsible for self-limiting oxidation, depending on both the initial Si-NW radius and the oxide growth temperature. These novel insights allow us to gain control over the exact morphology and structure of the wires, as is needed for their application in nanoelectronics. |
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Place of Publication |
Cambridge |
Editor |
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Wos |
000313426200036 |
Publication Date |
2012-11-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2040-3364;2040-3372; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.367 |
Times cited |
17 |
Open Access |
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Notes |
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Approved |
Most recent IF: 7.367; 2013 IF: 6.739 |
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Call Number |
UA @ lucian @ c:irua:102584 |
Serial |
2824 |
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Permanent link to this record |
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Author |
Wang, J.; Zhang, K.; Meynen, V.; Bogaerts, A. |
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Title |
Dry reforming in a dielectric barrier discharge reactor with non-uniform discharge gap : effects of metal rings on the discharge behavior and performance |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Chemical engineering journal |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
142953-29 |
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Keywords |
A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The application of dielectric barrier discharge (DBD) plasma reactors is promising in various environmental and energy processes, but is limited by their low energy yield. In this study, we put a number of stainless steel rings over the inner electrode rod of the DBD reactor to change the local discharge gap and electric field, and we studied the dry reforming performance. At 50 W supplied power, the metal rings mostly have a negative impact on the performance, which we attribute to the non-uniform spatial distribution of the discharges caused by the rings. However, at 30 W supplied power, the energy yield is higher than at 50 W and the placement of the rings improves the performance of the reactor. More rings and with a larger cross-sectional diameter can further improve the performance. The reactor with 20 rings with a 3.2 mm cross-sectional diameter exhibits the best performance in this study. Compared to the reactor without rings, it increases the CO2 conversion from 7% to 16 %, the CH4 conversion from 12% to 23%, and the energy yield from 0.05 mmol/kJ supplied power to 0.1 mmol/kJ (0.19 mmol/kJ if calculated from the plasma power), respectively. The presence of the rings increases the local electric field, the displaced charge and the discharge fraction, and also makes the discharge more stable and with more uniform intensity. It also slightly improves the selectivity to syngas. The performance improvement observed by placing stainless steel rings in this study may also be applicable to other plasma-based processes. |
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Wos |
000986051300001 |
Publication Date |
2023-04-17 |
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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 |
1385-8947; 1873-3212 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
15.1 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 15.1; 2023 IF: 6.216 |
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Call Number |
UA @ admin @ c:irua:195603 |
Serial |
7264 |
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Permanent link to this record |
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Author |
Khosravian, N.; Bogaerts, A.; Huygh, S.; Yusupov, M.; Neyts, E.C. |
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Title |
How do plasma-generated OH radicals react with biofilm components? Insights from atomic scale simulations |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Biointerphases |
Abbreviated Journal |
Biointerphases |
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Volume |
10 |
Issue |
10 |
Pages |
029501 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The application of nonthermal atmospheric pressure plasma is emerging as an alternative and efficient technique for the inactivation of bacterial biofilms. In this study, reactive molecular dynamics simulations were used to examine the reaction mechanisms of hydroxyl radicals, as key reactive oxygen plasma species in biological systems, with several organic molecules (i.e., alkane, alcohol, carboxylic acid, and amine), as prototypical components of biomolecules in the biofilm. Our results demonstrate that organic molecules containing hydroxyl and carboxyl groups may act as trapping agents for the OH radicals. Moreover, the impact of OH radicals on N-acetyl-glucosamine, as constituent component of staphylococcus epidermidis biofilms, was investigated. The results show how impacts of OH radicals lead to hydrogen abstraction and subsequent molecular damage. This study thus provides new data on the reaction mechanisms of plasma species, and particularly the OH radicals, with fundamental components of bacterial biofilms. |
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Publisher |
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Place of Publication |
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Language |
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Wos |
000357195600019 |
Publication Date |
2014-12-17 |
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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 |
1934-8630;1559-4106; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.603 |
Times cited |
10 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.603; 2015 IF: 3.374 |
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Call Number |
c:irua:121371 |
Serial |
1492 |
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Permanent link to this record |
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Author |
Martens, T.; Brok, W.J.M.; van Dijk, J.; Bogaerts, A. |
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Title |
On the regime transitions during the formation of an atmospheric pressure dielectric barrier glow discharge |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
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Volume |
42 |
Issue |
12 |
Pages |
122002,1-122002,5 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The atmospheric pressure dielectric barrier discharge in helium is a pulsed discharge in nature. If during the electrical current pulse a glow discharge is reached, then this pulse will last only a few microseconds in operating periods of sinusoidal voltage with lengths of about 10 to 100 µs. In this paper we demonstrate that right before a glow discharge is reached, the discharge very closely resembles the commonly assumed Townsend discharge structure, but actually contains some significant differing features and hence should not be considered as a Townsend discharge. In order to clarify this, we present calculation results of high time and space resolution of the pulse formation. The results indicate that indeed a maximum of ionization is formed at the anode, but that the level of ionization remains high and that the electric field at that time is significantly disturbed. Our results also show where this intermediate structure comes from. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000266639300002 |
Publication Date |
2009-05-22 |
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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 |
0022-3727;1361-6463; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.588 |
Times cited |
21 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.588; 2009 IF: 2.083 |
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Call Number |
UA @ lucian @ c:irua:76458 |
Serial |
2450 |
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Permanent link to this record |
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Author |
Eckert, M.; Neyts, E.; Bogaerts, A. |
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Title |
Differences between ultrananocrystalline and nanocrystalline diamond growth: theoretical investigation of CxHy species at diamond step edges |
Type |
A1 Journal article |
|
Year |
2010 |
Publication |
Crystal growth & design |
Abbreviated Journal |
Cryst Growth Des |
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|
Volume |
10 |
Issue |
9 |
Pages |
4123-4134 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The behavior of hydrocarbon species at step edges of diamond terraces is investigated by means of combined molecular dynamics−Metropolis Monte Carlo simulations. The results show that the formation of ballas-like diamond films (like UNCD) and well-faceted diamond films (like NCD) can be related to the gas phase concentrations of CxHy in a new manner: Species that have high concentrations above the growing UNCD films suppress the extension of step edges through defect formation. The species that are present above the growing NCD film, however, enhance the extension of diamond terraces, which is believed to result in well-faceted diamond films. Furthermore, it is shown that, during UNCD growth, CxHy species with x ≥ 2 play an important role, in contrast to the currently adopted CVD diamond growth mechanism. Finally, the probabilities for the extension of the diamond (100) terrace are much higher than those for the diamond (111) terrace, which is in full agreement with the experimental observation that diamond (100) facets are more favored than diamond (111) facets during CVD diamond growth. |
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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 |
000281353900042 |
Publication Date |
2010-08-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1528-7483;1528-7505; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.055 |
Times cited |
11 |
Open Access |
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Notes |
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Approved |
Most recent IF: 4.055; 2010 IF: 4.390 |
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Call Number |
UA @ lucian @ c:irua:83696 |
Serial |
694 |
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Permanent link to this record |
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Author |
de Bleecker, K.; Bogaerts, A.; Goedheer, W. |
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Title |
Modeling of the formation and transport of nanoparticles in silane plasmas |
Type |
A1 Journal article |
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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 |
056407,1-8 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The behavior of nanoparticles in a low-pressure silane discharge is studied with the use of a self-consistent one-dimensional fluid model. Nanoparticles of a given (prescribed) radius are formed in the discharge by the incorporation of a dust growth mechanism, i.e., by including a step in which large anions (typically Si12H−25), produced in successive chemical reactions of anions with silane molecules, are transformed into particles. Typically a few thousand anions are used for one nanoparticle. The resulting particle density and the charge on the particles are calculated with an iterative method. While the spatial distribution and the charge of the particles are influenced by the plasma, the presence of the nanoparticles will in turn influence the plasma properties. Several simulations with different particle radii are performed. The resulting density profile of the dust will greatly depend on the particle size, as it reacts to the shift of the balance of the different forces acting on the particles. |
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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 |
000225970700092 |
Publication Date |
2004-11-19 |
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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 |
1539-3755;1550-2376; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.366 |
Times cited |
31 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.366; 2004 IF: NA |
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Call Number |
UA @ lucian @ c:irua:49432 |
Serial |
2132 |
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Permanent link to this record |
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Author |
Sankaran, K.; Clima, S.; Mees, M.; Pourtois, G. |
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Title |
Exploring alternative metals to Cu and W for interconnects applications using automated first-principles simulations |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
ECS journal of solid state science and technology |
Abbreviated Journal |
Ecs J Solid State Sc |
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Volume |
4 |
Issue |
4 |
Pages |
N3127-N3133 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The bulk properties of elementary metals and copper based binary alloys have been investigated using automated first-principles simulations to evaluate their potential to replace copper and tungsten as interconnecting wires in the coming CMOS technology nodes. The intrinsic properties of the screened candidates based on their cohesive energy and on their electronic properties have been used as a metrics to reflect their resistivity and their sensitivity to electromigration. Using these values, the 'performances' of the alloys have been benchmarked with respect to the Cu and W ones. It turns out that for some systems, alloying Cu with another element leads to a reduced tendency to electromigration. This is however done at the expense of a decrease of the conductivity of the alloy with respect to the bulk metal. (C) 2014 The Electrochemical Society. All rights reserved. |
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Address |
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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 |
000349547900018 |
Publication Date |
2014-11-19 |
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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 |
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 |
19 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.787; 2015 IF: 1.558 |
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Call Number |
c:irua:125296 |
Serial |
1150 |
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Permanent link to this record |
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Author |
Neyts, E.C.; Bal, K.M. |
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Title |
Effect of electric fields on plasma catalytic hydrocarbon oxidation from atomistic simulations |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
Plasma Process Polym |
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Volume |
14 |
Issue |
6 |
Pages |
e1600158 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The catalytic oxidative dehydrogenation of hydrocarbons is an industrially important process, in which selectivity is a key issue. We here investigate the conversion of methanol to formaldehyde on a vanadia surface employing long timescale simulations, reaching a time scale of seconds. In particular, we compare the thermal process to the case where an additional external electric field is applied, as would be the case in a direct plasma-catalysis setup. We find that the electric field influences the retention time of the molecules at the catalyst surface. These simulations provide an atomic scale insight in the thermal catalytic oxidative dehydrogenation process, and in how an external electric field may affect this process. |
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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 |
Weinheim |
Editor |
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Language |
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Wos |
000403699900013 |
Publication Date |
2016-11-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1612-8850 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.846 |
Times cited |
2 |
Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 2.846 |
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Call Number |
UA @ lucian @ c:irua:144210 |
Serial |
4647 |
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Permanent link to this record |
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Author |
Peerenboom, K.; Parente, A.; Kozák, T.; Bogaerts, A.; Degrez, G. |
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Title |
Dimension reduction of non-equilibrium plasma kinetic models using principal component analysis |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
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Volume |
24 |
Issue |
24 |
Pages |
025004 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The chemical complexity of non-equilibrium plasmas poses a challenge for plasma modeling because of the computational load. This paper presents a dimension reduction method for such chemically complex plasmas based on principal component analysis (PCA). PCA is used to identify a low-dimensional manifold in chemical state space that is described by a small number of parameters: the principal components. Reduction is obtained since continuity equations only need to be solved for these principal components and not for all the species. Application of the presented method to a CO2 plasma model including state-to-state vibrational kinetics of CO2 and CO demonstrates the potential of the PCA method for dimension reduction. A manifold described by only two principal components is able to predict the CO2 to CO conversion at varying ionization degrees very accurately. |
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Corporate Author |
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Thesis |
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Publisher |
Institute of Physics |
Place of Publication |
Bristol |
Editor |
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Language |
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Wos |
000356816200008 |
Publication Date |
2015-01-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0963-0252;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 |
11 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.302; 2015 IF: 3.591 |
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Call Number |
c:irua:123534 |
Serial |
704 |
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Permanent link to this record |
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Author |
Marinov, D.; de Marneffe, J.-F.; Smets, Q.; Arutchelvan, G.; Bal, K.M.; Voronina, E.; Rakhimova, T.; Mankelevich, Y.; El Kazzi, S.; Nalin Mehta, A.; Wyndaele, P.-J.; Heyne, M.H.; Zhang, J.; With, P.C.; Banerjee, S.; Neyts, E.C.; Asselberghs, I.; Lin, D.; De Gendt, S. |
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Title |
Reactive plasma cleaning and restoration of transition metal dichalcogenide monolayers |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
npj 2D Materials and Applications |
Abbreviated Journal |
npj 2D Mater Appl |
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Volume |
5 |
Issue |
1 |
Pages |
17 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The cleaning of two-dimensional (2D) materials is an essential step in the fabrication of future devices, leveraging their unique physical, optical, and chemical properties. Part of these emerging 2D materials are transition metal dichalcogenides (TMDs). So far there is limited understanding of the cleaning of “monolayer” TMD materials. In this study, we report on the use of downstream H<sub>2</sub>plasma to clean the surface of monolayer WS<sub>2</sub>grown by MOCVD. We demonstrate that high-temperature processing is essential, allowing to maximize the removal rate of polymers and to mitigate damage caused to the WS<sub>2</sub>in the form of sulfur vacancies. We show that low temperature in situ carbonyl sulfide (OCS) soak is an efficient way to resulfurize the material, besides high-temperature H<sub>2</sub>S annealing. The cleaning processes and mechanisms elucidated in this work are tested on back-gated field-effect transistors, confirming that transport properties of WS<sub>2</sub>devices can be maintained by the combination of H<sub>2</sub>plasma cleaning and OCS restoration. The low-damage plasma cleaning based on H<sub>2</sub>and OCS is very reproducible, fast (completed in a few minutes) and uses a 300 mm industrial plasma etch system qualified for standard semiconductor pilot production. This process is, therefore, expected to enable the industrial scale-up of 2D-based devices, co-integrated with silicon technology. |
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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 |
000613258900001 |
Publication Date |
2021-01-28 |
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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 |
2397-7132 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
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Open Access |
OpenAccess |
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Notes |
Daniil Marinov has received funding from the European Union’s Horizon 2020 research and innovation program under the Marie Sklodowska-Curie grant agreement No 752164. Ekaterina Voronina, Yuri Mankelevitch, and Tatyana Rakhimova are thankful to the Russian Science Foundation (RSF) for financial support (Grant No. 16-12-10361). This study was carried out using the equipment of the shared research facilities of high-performance computing resources at Lomonosov Moscow State University and the computational resources and services of the HPC core facility CalcUA of the University of Antwerp, and VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO) and the Flemish Government. Patrick With gratefully acknowledges imec’s CTO office for financial support during his stay at imec. The authors thank Mr. Surajit Sutar (imec) for his help during sample electrical characterization, and Patrick Verdonck for lab processing. Jean-François de Marneffe thank Prof. Simone Napolitano from the Free University of Brussels for useful discussions on irreversibly adsorbed polymer layers, and Cédric Huyghebaert (imec) for his continuous support in the framework of the Graphene FET Flagship core project. All authors acknowledge the support of imec’s pilot line and materials characterization and analysis (MCA) group, namely Jonathan Ludwig, Stefanie Sergeant, Thomas Nuytten, Olivier Richard, and Thierry Conard. Finally, Daniil Marinov thank Mikhail Krishtab (imec/KU Leuven) for his help in selecting the optimal plasma etch system for this work. Part of this project has received funding from the European Union’s Horizon 2020 research and innovation program under grant agreement No 649953. |
Approved |
Most recent IF: NA |
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Call Number |
PLASMANT @ plasmant @c:irua:175871 |
Serial |
6671 |
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Permanent link to this record |
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Author |
Belov, I.; Paulussen, S.; Bogaerts, A. |
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Title |
Analysis and comparison of the co2 and co dielectric barrier discharge solid products |
Type |
P1 Proceeding |
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Year |
2016 |
Publication |
Hakone Xv: International Symposium On High Pressure Low Temperature Plasma Chemistry: With Joint Cost Td1208 Workshop: Non-equilibrium Plasmas With Liquids For Water And Surface Treatment |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
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Keywords |
P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The CO and CO2 Dielectric Barrier Discharges (DBD) and their solid products were analyzed keeping similar energy input regimes. Gas chromatography analysis revealed the presence of CO2, CO and O-2 mixture in the exhaust of the CO2 DBD, while no O-2 was found when CO was used as a feed gas. It was shown that the C-2 Swan lines observed with optical emission spectroscopy were distinct in the CO plasma while they were not observed in the CO2 emission spectrum. Also the solid products of the plasmas exhibited remarkable differences. Nanoparticles with a diameter between10 and 300 nm, composed of Fe, O and C (Fe: O: C similar to 13: 50: 30) were produced by the CO2 DBD, while microscopic dendrite-like carbon structure (C: O similar to 73: 27) were formed in the CO plasma. The growth rate in the CO2 and CO DBDs was evaluated to be on the level of 0.15 mg/min and 15 mg/min, respectively. The difference of the CO and CO2 discharges and their products might be attributed to the oxygen content in the latter (6.4 mol.% O-2 in the exhaust) and subsequent etching of the carbonaceous film. |
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Corporate Author |
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Thesis |
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Publisher |
Masarykova univ |
Place of Publication |
Brno |
Editor |
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Language |
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Wos |
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Publication Date |
0000-00-00 |
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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 |
978-80-210-8318-9 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:141554 |
Serial |
4516 |
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Permanent link to this record |
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Author |
Engelmann, Y.; Mehta, P.; Neyts, E.C.; Schneider, W.F.; Bogaerts, A. |
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Title |
Predicted Influence of Plasma Activation on Nonoxidative Coupling of Methane on Transition Metal Catalysts |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Acs Sustainable Chemistry & Engineering |
Abbreviated Journal |
Acs Sustain Chem Eng |
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Volume |
8 |
Issue |
15 |
Pages |
6043-6054 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT) |
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Abstract |
The combination of catalysis and nonthermal plasma holds promise for enabling difficult chemical conversions. The possible synergy between both depends strongly on the nature of the reactive plasma species and the catalyst material. In this paper, we show how vibrationally excited species and plasma-generated radicals interact with transition metal catalysts and how changing the catalyst material can improve the conversion rates and product selectivity. We developed a microkinetic model to investigate the impact of vibrational excitations and plasma-generated radicals on the nonoxidative coupling of methane over transition metal surfaces. We predict a significant increase in ethylene formation for vibrationally excited methane. Plasma-generated radicals have a stronger impact on the turnover frequencies with high selectivity toward ethylene on noble catalysts and mixed selectivity on non-noble catalysts. In general, we show how the optimal catalyst material depends on the desired products as well as the plasma conditions. |
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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 |
000526884000025 |
Publication Date |
2020-04-20 |
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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 |
2168-0485 |
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 |
Herculesstichting; University of Notre Dame; Universiteit Antwerpen; Division of Engineering Education and Centers, EEC-1647722 ; We would like to thank Tom Butterworth for his work on methane vibrational distribution functions (VDF) and for sharing his thoughts and experiences on this matter, specifically regarding the VDF of the degenerate modes of methane. We ACS Sustainable Chemistry & Engineering pubs.acs.org/journal/ascecg Research Article https://dx.doi.org/10.1021/acssuschemeng.0c00906 ACS Sustainable Chem. Eng. 2020, 8, 6043−6054 6052 also acknowledge financial support from the DOC-PRO3 and the TOP-BOF projects of the University of Antwerp. 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. Support for W.F.S. was provided by the National Science Foundation under cooperative agreement no. EEC-1647722, an Engineering Research Center for the Innovative and Strategic Transformation of Alkane Resources (CISTAR). P.M. acknowledges support through the Eilers Graduate Fellowship of the University of Notre Dame. |
Approved |
Most recent IF: 8.4; 2020 IF: 5.951 |
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Call Number |
PLASMANT @ plasmant @c:irua:169228 |
Serial |
6366 |
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Permanent link to this record |
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Author |
Andersen, Ja.; Christensen, Jm.; Østberg, M.; Bogaerts, A.; Jensen, Ad. |
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Title |
Plasma-catalytic dry reforming of methane: Screening of catalytic materials in a coaxial packed-bed DBD reactor |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Chemical Engineering Journal |
Abbreviated Journal |
Chem Eng J |
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Volume |
397 |
Issue |
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Pages |
125519 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The combination of catalysis with non-thermal plasma is a promising alternative to thermal catalysis. A dielectric-barrier discharge reactor was used to study plasma-catalytic dry reforming of methane at ambient pressure and temperature and a fixed plasma power of 45 W. The effect of different catalytic packing materials was evaluated in terms of conversion, product selectivity, and energy efficiency. The conversion of CO2 (~22%) and CH4 (~33%) were found to be similar in plasma-only and when introducing packing materials in plasma. The main reason is the shorter residence time of the gas due to packing geometry, when compared at identical flow rates. H2, CO, C2-C4 hydrocarbons, and oxygenates were identified in the product gas. High selectivity towards H2 and CO were found for all catalysts and plasma-only, with a H2/CO molar ratio of ~0.9. The lowest syngas selectivity was obtained with Cu/Al2O3 (~66%), which instead, had the highest alcohol selectivity (~3.6%). |
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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 |
000542296100011 |
Publication Date |
2020-05-17 |
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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 |
1385-8947 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
15.1 |
Times cited |
|
Open Access |
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Notes |
Department of Chemical and Biochemical Engineering, Technical University of Denmark; We thank Haldor Topsoe A/S for providing all the catalytic materials used and the Department of Chemical and Biochemical Engineering, Technical University of Denmark, for funding this project. |
Approved |
Most recent IF: 15.1; 2020 IF: 6.216 |
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Call Number |
PLASMANT @ plasmant @c:irua:170613 |
Serial |
6406 |
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Permanent link to this record |
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Author |
Jehanathan, N.; Georgieva, V.; Saraiva, M.; Depla, D.; Bogaerts, A.; Van Tendeloo, G. |
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Title |
The influence of Cr and Y on the micro structural evolution of Mg―Cr―O and Mg―Y―O thin films |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Thin solid films : an international journal on the science and technology of thin and thick films |
Abbreviated Journal |
Thin Solid Films |
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Volume |
519 |
Issue |
16 |
Pages |
5388-5396 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Electron microscopy for materials research (EMAT) |
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Abstract |
The compositional influence of Cr and Y on the microstructure of Mg―Cr―O, and Mg―Y―O films synthesized by reactive magnetron sputtering has been investigated by transmission electron microscopy, X-ray diffraction and molecular dynamics simulations. A decrease in crystallinity is observed in these films as the M (Cr or Y) content is increased. It is found that M forms a solid solution with MgO for metal ratios up to ~ 70% and ~ 50% for Cr and Y respectively. Above ~ 70% Cr metal ratio the Mg―Cr―O films are found to be completely amorphous. The Mg―Y―O films are composed of Mg(Y)O and Y2O3 nano crystallites, up to ~ 50% Y metal ratio. Above this ratio, only Y2O3 nano crystallites are found. The preferential < 111> MgO grain alignment is strongly affected by the increase in M content. For M metal ratios up to ~ 50%, there is a selective promotion of the < 100> MgO grain alignments and a decline in the < 111> grain alignments. |
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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 |
Lausanne |
Editor |
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Language |
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Wos |
000292573500013 |
Publication Date |
2011-02-26 |
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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 |
|
Series Issue |
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Edition |
|
|
|
ISSN |
0040-6090; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.879 |
Times cited |
4 |
Open Access |
|
|
|
Notes |
Iwt |
Approved |
Most recent IF: 1.879; 2011 IF: 1.890 |
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|
Call Number |
UA @ lucian @ c:irua:89516 |
Serial |
1618 |
|
Permanent link to this record |
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Author |
Bal, K.M.; Cautereels, J.; Blockhuys, F. |
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|
Title |
Structures and spectroscopic properties of sulfur-nitrogen-pnictogen chains : R2P-N=S=N-PR2 and R2P-N=S=N-AsR2 |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Journal of molecular structure |
Abbreviated Journal |
J Mol Struct |
|
|
Volume |
1132 |
Issue |
|
Pages |
102-108 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The conformational and configurational preferences of Me2PNSNPMe2 (3) and Me2PNSNAsMe2 (4) have been identified using quantum chemical calculations at the DFT/B3LYP/6-311+G* level of theory. An approach in which energetic, structural (geometries and bond orders), electronic (analysis of the electron density) and spectroscopic properties are combined leads to the conclusion that these sulfur-nitrogen-pnictogen chains share many of the properties of their chalcogen-nitrogen analogues but that the through-space intramolecular interactions favouring the Z,Z configuration are even weaker than in these latter compounds. The results of this analysis also lead to an unambiguous assignment of the variable-temperature 31P and 15N NMR spectra of these compounds and their structures both in solution and in the solid state. |
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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 |
000393254400015 |
Publication Date |
2016-08-07 |
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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 |
0022-2860 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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Impact Factor |
1.753 |
Times cited |
|
Open Access |
Not_Open_Access: Available from 03.10.2019
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|
Notes |
|
Approved |
Most recent IF: 1.753 |
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Call Number |
UA @ lucian @ c:irua:145533 |
Serial |
4726 |
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Permanent link to this record |
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Author |
Khalilov, U.; Bogaerts, A.; Neyts, E.C. |
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|
Title |
Toward the Understanding of Selective Si Nano-Oxidation by Atomic Scale Simulations |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Accounts of chemical research |
Abbreviated Journal |
Accounts Chem Res |
|
|
Volume |
50 |
Issue |
50 |
Pages |
796-804 |
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|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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|
Abstract |
The continuous miniaturization of nanodevices, such as transistors, solar cells, and optical fibers, requires the controlled synthesis of (ultra)thin gate oxides (<10 nm), including Si gate-oxide (SiO2) with high quality at the atomic scale. Traditional thermal growth of SiO2 on planar Si surfaces, however, does not allow one to obtain such ultrathin oxide due to either the high oxygen diffusivity at high temperature or the very low sticking ability of incident oxygen at low temperature. Two recent techniques, both operative at low (room) temperature, have been put forward to overcome these obstacles: (i) hyperthermal oxidation of planar Si surfaces and (ii) thermal or plasma-assisted oxidation of nonplanar Si surfaces, including Si nanowires (SiNWs). These nanooxidation processes are, however, often difficult to study experimentally, due to the key intermediate processes taking place on the nanosecond time scale.
In this Account, these Si nano-oxidation techniques are discussed from a computational point of view and compared to both hyperthermal and thermal oxidation experiments, as well as to well-known models of thermal oxidation, including the Deal−Grove, Cabrera−Mott, and Kao models and several alternative mechanisms. In our studies, we use reactive molecular dynamics (MD) and hybrid MD/Monte Carlo simulation techniques, applying the Reax force field. The incident energy of oxygen species is chosen in the range of 1−5 eV in hyperthermal oxidation of planar Si surfaces in order to prevent energy-induced damage. It turns out that hyperthermal growth allows for two growth modes, where the ultrathin oxide thickness depends on either (1) only the kinetic energy of the incident oxygen species at a growth temperature below Ttrans = 600 K, or (2) both the incident energy and the growth temperature at a growth temperature above Ttrans. These modes are specific to such ultrathin oxides, and are not observed in traditional thermal oxidation, nor theoretically considered by already existing models. In the case of thermal or plasma-assisted oxidation of small Si nanowires, on the other hand, the thickness of the ultrathin oxide is a function of the growth temperature and the nanowire diameter. Below Ttrans, which varies with the nanowire diameter, partially oxidized SiNW are formed, whereas complete oxidation to a SiO2 nanowire occurs only above Ttrans. In both nano-oxidation processes at lower temperature (T < Ttrans), final sandwich c-Si|SiOx|a-SiO2 structures are obtained due to a competition between overcoming the energy barrier to penetrate into Si subsurface layers and the compressive stress (∼2−3 GPa) at the Si crystal/oxide interface. The overall atomic-simulation results strongly indicate that the thickness of the intermediate SiOx (x < 2) region is very limited (∼0.5 nm) and constant irrespective of oxidation parameters. Thus, control over the ultrathin SiO2 thickness with good quality is indeed possible by accurately tuning the oxidant energy, oxidation temperature and surface curvature.
In general, we discuss and put in perspective these two oxidation mechanisms for obtaining controllable ultrathin gate-oxide films, offering a new route toward the fabrication of nanodevices via selective nano-oxidation. |
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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 |
000399859800016 |
Publication Date |
2017-04-18 |
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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 |
|
Series Issue |
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Edition |
|
|
|
ISSN |
0001-4842 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
20.268 |
Times cited |
5 |
Open Access |
OpenAccess |
|
|
Notes |
Fonds Wetenschappelijk Onderzoek, 12M1315N ; |
Approved |
Most recent IF: 20.268 |
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Call Number |
PLASMANT @ plasmant @ c:irua:142638 |
Serial |
4561 |
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Permanent link to this record |
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Author |
Wang, W.; Patil, B.; Heijkers, S.; Hessel, V.; Bogaerts, A. |
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Title |
Nitrogen Fixation by Gliding Arc Plasma: Better Insight by Chemical Kinetics Modelling |
Type |
A1 Journal Article |
|
Year |
2017 |
Publication |
Chemsuschem |
Abbreviated Journal |
Chemsuschem |
|
|
Volume |
10 |
Issue |
10 |
Pages |
2110-2110 |
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Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
The conversion of atmospheric nitrogen into valuable compounds, that is, so-called nitrogen fixation, is gaining increased interest, owing to the essential role in the nitrogen cycle of the biosphere. Plasma technology, and more specifically gliding arc plasma, has great potential in this area, but little is known about the underlying mechanisms. Therefore, we developed a detailed chemical kinetics model for a pulsed-power gliding-arc reactor operating at atmospheric pressure for nitrogen oxide synthesis. Experiments are performed to validate the model and reasonable agreement is reached between the calculated and measured NO and NO2 yields and the corresponding energy efficiency for NOx formation for different N2/O2 ratios, indicating that the model can provide a realistic picture of the plasma chemistry. Therefore, we can use the model to investigate the reaction pathways for the formation and loss of NOx. The results indicate that vibrational excitation of N2 in the gliding arc contributes significantly to activating the N2 molecules, and leads to an energy efficient way of NOx production, compared to the thermal process. Based on the underlying chemistry, the model allows us to propose solutions on how to further improve the NOx formation by gliding arc technology. Although the energy efficiency of the gliding-arc-based nitrogen fixation process at the present stage is not comparable to the world-scale Haber–Bosch process, we believe our study helps us to come up with more realistic scenarios of entering a cutting-edge innovation in new business cases for the decentralised production of fertilisers for agriculture, in which lowtemperature plasma technology might play an important role. |
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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 |
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Publication Date |
2017-05-11 |
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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 |
|
Series Issue |
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Edition |
|
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|
ISSN |
1864-5631 |
ISBN |
|
Additional Links |
|
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|
Impact Factor |
7.226 |
Times cited |
|
Open Access |
Not_Open_Access |
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|
Notes |
This research was supported by the European Marie Skłodowska- Curie Individual Fellowship “GlidArc” within Horizon 2020 (Grant No.657304), by the FWO project (grant G.0383.16 N) and by the EU project MAPSYN: Microwave, Acoustic and Plasma assisted SYNthesis, under the grant agreement no. CP-IP 309376 of the European Community’s Seventh Framework Program. The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. |
Approved |
Most recent IF: 7.226 |
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Call Number |
PLASMANT @ plasmant @ |
Serial |
4573 |
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Permanent link to this record |
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Author |
Wang, W.; Patil, B.; Heijkers, S.; Hessel, V.; Bogaerts, A. |
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|
Title |
Nitrogen fixation by gliding arc plasma : better insight by chemical kinetics modelling |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Chemsuschem |
Abbreviated Journal |
Chemsuschem |
|
|
Volume |
10 |
Issue |
10 |
Pages |
2145-2157 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
The conversion of atmospheric nitrogen into valuable compounds, that is, so-called nitrogen fixation, is gaining increased interest, owing to the essential role in the nitrogen cycle of the biosphere. Plasma technology, and more specifically gliding arc plasma, has great potential in this area, but little is known about the underlying mechanisms. Therefore, we developed a detailed chemical kinetics model for a pulsed-power gliding-arc reactor operating at atmospheric pressure for nitrogen oxide synthesis. Experiments are performed to validate the model and reasonable agreement is reached between the calculated and measured NO and NO2 yields and the corresponding energy efficiency for NOx formation for different N2/O2 ratios, indicating that the model can provide a realistic picture of the plasma chemistry. Therefore, we can use the model to investigate the reaction pathways for the formation and loss of NOx. The results indicate that vibrational excitation of N2 in the gliding arc contributes significantly to activating the N2 molecules, and leads to an energy efficient way of NOx production, compared to the thermal process. Based on the underlying chemistry, the model allows us to propose solutions on how to further improve the NOx formation by gliding arc technology. Although the energy efficiency of the gliding-arc-based nitrogen fixation process at the present stage is not comparable to the world-scale HaberBosch process, we believe our study helps us to come up with more realistic scenarios of entering a cutting-edge innovation in new business cases for the decentralised production of fertilisers for agriculture, in which low-temperature plasma technology might play an important role. |
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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 |
Weinheim |
Editor |
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Language |
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Wos |
000402122100006 |
Publication Date |
2017-03-08 |
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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 |
1864-5631 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
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Impact Factor |
7.226 |
Times cited |
42 |
Open Access |
OpenAccess |
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Notes |
|
Approved |
Most recent IF: 7.226 |
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Call Number |
UA @ lucian @ c:irua:143261 |
Serial |
4672 |
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Permanent link to this record |
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Author |
Ozkan, A.; Dufour, T.; Arnoult, G.; De Keyzer, P.; Bogaerts, A.; Reniers, F. |
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Title |
CO2-CH4 conversion and syngas formation at atmospheric pressure using a multi-electrode dielectric barrier discharge |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Journal of CO2 utilization |
Abbreviated Journal |
J Co2 Util |
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Volume |
9 |
Issue |
9 |
Pages |
74-81 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The conversion of CO2 and CH4 into value-added chemicals is studied in a new geometry of a dielectric barrier discharge (DBD) with multi-electrodes, dedicated to the treatment of high gas flow rates. Gas chromatography is used to define the CO2 and CH4 conversion as well as the yields of the products of decomposition (CO, O2 and H2) and of recombination (C2H4, C2H6 and CH2O). The influence of three parameters is investigated on the conversion: the CO2 and CH4 flow rates, the plasma power and the nature of the carrier gas (argon or helium). The energy efficiency of the CO2 conversion is estimated and compared with those of similar atmospheric plasma sources. Our DBD reactor shows a good compromise between a good energy efficiency and the treatment of a large CO2 flow rate. |
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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 |
000350088700010 |
Publication Date |
2015-01-28 |
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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 |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.292 |
Times cited |
57 |
Open Access |
|
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|
Notes |
|
Approved |
Most recent IF: 4.292; 2015 IF: 3.091 |
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Call Number |
c:irua:123029 |
Serial |
3522 |
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Permanent link to this record |
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Author |
De Bie, C.; Martens, T.; van Dijk, J.; Paulussen, S.; Verheyde, B.; Corthals, S.; Bogaerts, A. |
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Title |
Dielectric barrier discharges used for the conversion of greenhouse gases: modeling the plasma chemistry by fluid simulations |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
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Volume |
20 |
Issue |
2 |
Pages |
024008,1-024008,11 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The conversion of methane to value-added chemicals and fuels is considered to be one of the challenges of the 21st century. In this paper we study, by means of fluid modeling, the conversion of methane to higher hydrocarbons or oxygenates by partial oxidation with CO2 or O2 in a dielectric barrier discharge. Sixty-nine different plasma species (electrons, ions, molecules, radicals) are included in the model, as well as a comprehensive set of chemical reactions. The calculation results presented in this paper include the conversion of the reactants and the yields of the reaction products as a function of residence time in the reactor, for different gas mixing ratios. Syngas (i.e. H2 + CO) and higher hydrocarbons (C2Hx) are typically found to be important reaction products. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
Institute of Physics |
Place of Publication |
Bristol |
Editor |
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Language |
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Wos |
000290719900009 |
Publication Date |
2011-04-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0963-0252;1361-6595; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.302 |
Times cited |
38 |
Open Access |
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|
Notes |
|
Approved |
Most recent IF: 3.302; 2011 IF: 2.521 |
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Call Number |
UA @ lucian @ c:irua:87868 |
Serial |
689 |
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Permanent link to this record |
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Author |
Osorio-Tejada, J.; van't Veer, K.; Long, N.V.D.; Tran, N.N.; Fulcheri, L.; Patil, B.S.; Bogaerts, A.; Hessel, V. |
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Title |
Sustainability analysis of methane-to-hydrogen-to-ammonia conversion by integration of high-temperature plasma and non-thermal plasma processes |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Energy Conversion And Management |
Abbreviated Journal |
Energ Convers Manage |
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Volume |
269 |
Issue |
|
Pages |
116095 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The Covid era has made us aware of the need for resilient, self-sufficient, and local production. We are likely willing to pay an extra price for that quality. Ammonia (NH3) synthesis accounts for 2 % of global energy production and is an important point of attention for the development of green energy technologies. Therefore, we propose a thermally integrated process for H2 production and NH3 synthesis using plasma technology, and we evaluate its techno-economic performance and CO2 footprint by life cycle assessment (LCA). The key is to integrate energy-wise a high-temperature plasma (HTP) process, with a (low-temperature) non-thermal plasma (NTP) process and to envision their joint economic potential. This particularly means raising the temperature of the NTP process, which is typically below 100 ◦ C, taking advantage of the heat released from the HTP process. For that purpose, we proposed the integrated process and conducted chemical kinetics simulations in the NTP section to determine the thermodynamically feasible operating window of this novel combined plasma process. The results suggest that an NH3 yield of 2.2 mol% can be attained at 302 ◦ C at an energy yield of 1.1 g NH3/kWh. Cost calculations show that the economic performance is far from commercial, mainly because of the too low energy yield of the NTP process. However, when we base our costs on the best literature value and plausible future scenarios for the NTP energy yield, we reach a cost prediction below 452 $/tonne NH3, which is competitive with conventional small-scale Haber-Bosch NH3 synthesis for distributed production. In addition, we demonstrate that biogas can be used as feed, thus allowing the proposed integrated reactor concept to be part of a biogas-to-ammonia circular concept. Moreover, by LCA we demonstrate the environmental benefits of the proposed plant, which could cut by half the carbon emissions when supplied by photovoltaic electricity, and even invert the carbon balance when supplied by wind power due to the avoided emissions of the carbon black credits. |
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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 |
000880662100007 |
Publication Date |
0000-00-00 |
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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 |
0196-8904 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
10.4 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
European Research Council; European Commission, 810182 ; The authors acknowledge support from the ERC Synergy Grant “Surface-COnfined fast modulated Plasma for process and Energy intensification” (SCOPE), from the European Commission, with Grant No. 810182. |
Approved |
Most recent IF: 10.4 |
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Call Number |
PLASMANT @ plasmant @c:irua:191785 |
Serial |
7103 |
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Permanent link to this record |
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Author |
Vervloessem, E.; Gromov, M.; De Geyter, N.; Bogaerts, A.; Gorbanev, Y.; Nikiforov, A. |
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Title |
NH3and HNOxFormation and Loss in Nitrogen Fixation from Air with Water Vapor by Nonequilibrium Plasma |
Type |
A1 Journal Article |
|
Year |
2023 |
Publication |
ACS Sustainable Chemistry and Engineering |
Abbreviated Journal |
|
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|
Volume |
11 |
Issue |
10 |
Pages |
4289-4298 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The current global energy crisis indicated that increasing our
insight into nonfossil fuel nitrogen fixation pathways for synthetic fertilizer
production is more crucial than ever. Nonequilibrium plasma is a good candidate
because it can use N2 or air as a N source and water directly as a H source, instead
of H2 or fossil fuel (CH4). In this work, we investigate NH3 gas phase formation
pathways from humid N2 and especially humid air up to 2.4 mol % H2O (100%
relative humidity at 20 °C) by optical emission spectroscopy and Fouriertransform
infrared spectroscopy. We demonstrate that the nitrogen fixation
capacity is increased when water vapor is added, as this enables HNO2 and NH3
production in both N2 and air. However, we identified a significant loss
mechanism for NH3 and HNO2 that occurs in systems where these species are
synthesized simultaneously; i.e., downstream from the plasma, HNO2 reacts with NH3 to form NH4NO2, which rapidly decomposes
into N2 and H2O. We also discuss approaches to prevent this loss mechanism, as it reduces the effective nitrogen fixation when not
properly addressed and therefore should be considered in future works aimed at optimizing plasma-based N2 fixation. In-line removal
of HNO2 or direct solvation in liquid are two proposed strategies to suppress this loss mechanism. Indeed, using liquid H2O is
beneficial for accumulation of the N2 fixation products. Finally, in humid air, we also produce NH4NO3, from the reaction of HNO3
with NH3, which is of direct interest for fertilizer application. |
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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 |
000953337700001 |
Publication Date |
2023-03-13 |
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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 |
2168-0485 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
8.4 |
Times cited |
|
Open Access |
OpenAccess |
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|
Notes |
This research is supported by the Excellence of Science FWOFNRS project (NITROPLASM, FWO grant ID GoF9618n, EOS ID 30505023), the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (grant No. 810182 − SCOPE ERC Synergy project), and the Fund for Scientific Research (FWO) Flanders Bioeconomy project (grant No. G0G2322N), funded by the European Union-NextGenerationEU. |
Approved |
Most recent IF: 8.4; 2023 IF: 5.951 |
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Call Number |
PLASMANT @ plasmant @c:irua:195878 |
Serial |
7254 |
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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 |
|
Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
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Volume |
537 |
Issue |
|
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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Wos |
000582798700006 |
Publication Date |
2020-09-13 |
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ISSN |
0169-4332 |
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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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Author |
Heyne, M.H.; de Marneffe, J.-F.; Nuytten, T.; Meersschaut, J.; Conard, T.; Caymax, M.; Radu, I.; Delabie, A.; Neyts, E.C.; De Gendt, S. |
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Title |
The conversion mechanism of amorphous silicon to stoichiometric WS2 |
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A1 Journal article |
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Year |
2018 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
J Mater Chem C |
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Volume |
6 |
Issue |
15 |
Pages |
4122-4130 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The deposition of ultra-thin tungsten films and their related 2D chalcogen compounds on large area dielectric substrates by gas phase reactions is challenging. The lack of nucleation sites complicates the adsorption of W-related precursors and subsequent sulfurization usually requires high temperatures. We propose here a technique in which a thin solid amorphous silicon film is used as reductant for the gas phase precursor WF6 leading to the conversion to metallic W. The selectivity of the W conversion towards the underlying dielectric surfaces is demonstrated. The role of the Si surface preparation, the conversion temperature, and Si thickness on the formation process is investigated. Further, the in situ conversion of the metallic tungsten into thin stoichiometric WS2 is achieved by a cyclic approach based on WF6 and H2S pulses at the moderate temperature of 450 1C, which is much lower than usual oxide sulfurization processes. |
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Wos |
000430538000036 |
Publication Date |
2018-03-20 |
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ISSN |
2050-7526 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.256 |
Times cited |
4 |
Open Access |
OpenAccess |
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Notes |
This work was supported throughout a strategic fundamental research grant for M. H. by the agency Flanders innovation & entrepreneurship (VLAIO). |
Approved |
Most recent IF: 5.256 |
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Call Number |
PLASMANT @ plasmant @c:irua:150968 |
Serial |
4921 |
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Permanent link to this record |