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Author Kelly, S.; Mercer, E.; Gorbanev, Y.; Fedirchyk, I.; Verheyen, C.; Werner, K.; Pullumbi, P.; Cowley, A.; Bogaerts, A.
Title Plasma-based conversion of martian atmosphere into life-sustaining chemicals: The benefits of utilizing martian ambient pressure Type A1 Journal article
Year 2024 Publication Journal of CO2 utilization Abbreviated Journal Journal of CO2 Utilization
Volume 80 Issue Pages 102668
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) We explored the potential of plasma-based In-Situ Resource Utilization (ISRU) for Mars through the conversion of Martian atmosphere (~96% CO2, 2% N2, and 2% Ar) into life-sustaining chemicals. As the Martian surface pressure is about 1% of the Earth’s surface pressure, it is an ideal environment for plasma-based gas conversion using microwave reactors. At 1000 W and 10 Ln/min (normal liters per minute), we produced ~76 g/h of O2 and ~3 g/h of NOx using a 2.45 GHz waveguided reactor at 25 mbar, which is ~3.5 times Mars ambient pressure. The energy cost required to produce O2 was ~0.013 kWh/g, which is very promising compared to recently concluded MOXIE experiments on the Mars surface. This marks a crucial step towards realizing the extension of human exploration.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001156084300001 Publication Date 2024-01-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2212-9820 ISBN Additional Links UA library record; WoS full record
Impact Factor 7.7 Times cited Open Access Not_Open_Access
Notes We acknowledge financial support by a European Space Agency (ESA) Open Science Innovation Platform study (contract no. 4000137001/21/NL/GLC/ov), the European Marie Skłodowska-Curie Individual Fellowship ‘‘PENFIX’’ within Horizon 2020 (grant no. 838181), the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation Program (grant no. 810182; SCOPE ERC Synergy project), the Excellence of Science FWOFNRS PLASyntH2 project (FWO grant no. G0I1822N and EOS no. 4000751) and the Methusalem project of the University of Antwerp. Approved Most recent IF: 7.7; 2024 IF: 4.292
Call Number PLASMANT @ plasmant @c:irua:202389 Serial 8986
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Author Mehta, P.; Barboun, P.M.; Engelmann, Y.; Go, D.B.; Bogaerts, A.; Schneider, W.F.; Hicks, J.C.
Title Plasma-Catalytic Ammonia Synthesis beyond the Equilibrium Limit Type A1 Journal article
Year 2020 Publication Acs Catalysis Abbreviated Journal Acs Catal
Volume 10 Issue 12 Pages 6726-6734
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) We explore the consequences of nonthermal plasma-activation on product yields in catalytic ammonia synthesis, a reaction that is equilibrium-limited at elevated temperatures. We employ a minimal microkinetic model that incorporates the influence of plasma-activation on N2 dissociation rates to predict NH3 yields into and across the equilibrium-limited regime. NH3 yields are predicted to exceed bulk thermodynamic equilibrium limits on materials that are thermal-rate-limited by N2 dissociation. In all cases, yields revert to bulk equilibrium at temperatures at which thermal reaction rates exceed plasma-activated ones. Beyond-equilibrium NH3 yields are observed in a packed bed dielectric barrier discharge reactor and exhibit sensitivity to catalytic material choice in a way consistent with model predictions. The approach and results highlight the opportunity to exploit synergies between nonthermal plasmas and catalysts to affect transformations at conditions inaccessible through thermal routes.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000543663800015 Publication Date 2020-06-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2155-5435 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 12.9 Times cited Open Access
Notes University of Notre Dame; Basic Energy Sciences, DE-SC-0016543 ; Air Force Office of Scientific Research, FA9550-18-1- 0157 ; This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Sustainable Ammonia Synthesis Program, under Award DE-SC-0016543 and by the U.S. Air Force Office of Scientific Research, under Award FA9550-18-1-0157. P.M. acknowledges support through the Eilers Graduate Fellowship for Energy Related Research from the University of Notre Dame. Computational resources were provided by the Notre Dame Center for Research Computing. We thank the Notre Dame Energy Materials Characterization Facility and the Notre Dame Integrated Imaging Facility for the use of the X-ray diffractometer and the transmission electron microscope, respectively. Approved Most recent IF: 12.9; 2020 IF: 10.614
Call Number PLASMANT @ plasmant @c:irua:170713 Serial 6405
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Author Sorée, B.; Magnus, W.; Szepieniec, M.; Vandenbreghe, W.; Verhulst, A.; Pourtois, G.; Groeseneken, G.; de Gendt, S.; Heyns, M.
Title Novel device concepts for nanotechnology : the nanowire pinch-off FET and graphene tunnelFET Type A2 Journal article
Year 2010 Publication ECS transactions Abbreviated Journal
Volume 28 Issue Pages 15-26
Keywords A2 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) We explain the basic operation of a nanowire pinch-off FET and graphene nanoribbon tunnelFET. For the nanowire pinch-off FET we construct an analytical model to obtain the threshold voltage as a function of radius and doping density. We use the gradual channel approximation to calculate the current-voltage characteristics of this device and we show that the nanowire pinch-off FET has a subthreshold slope of 60 mV/dec and good ION and ION/IOFF ratios. For the graphene nanoribbon tunnelFET we show that an improved analytical model yields more realistic results for the transmission probability and hence the tunneling current. The first simulation results for the graphene nanoribbon tunnelFET show promising subthreshold slopes.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1938-5862 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:89510 Serial 2375
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Author Vohra, A.; Khanam, A.; Slotte, J.; Makkonen, I.; Pourtois, G.; Porret, C.; Loo, R.; Vandervorst, W.
Title Heavily phosphorus doped germanium : strong interaction of phosphorus with vacancies and impact of tin alloying on doping activation Type A1 Journal article
Year 2019 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume 125 Issue 22 Pages 225703
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) We examined the vacancy trapping proficiency of Sn and P atoms in germanium using positron annihilation spectroscopy measurements, sensitive to the open-volume defects. Epitaxial Ge1 xSnx films were grown by chemical vapor deposition with different P concentrations in the 3: 0 1019-1: 5 1020 cm 3 range. We corroborate our findings with first principles simulations. Codoping of Ge with a Sn concentration of up to 9% is not an efficient method to suppress the free vacancy concentration and the formation of larger phosphorus-vacancy complexes. Experimental results confirm an increase in the number of P atoms around the monovacancy with P-doping, leading to dopant deactivation in epitaxial germanium-tin layers with similar Sn content. Vice versa, no impact on the improvement of maximum achieved P activation in Ge with increasing Sn-doping has been observed. Theoretical calculations also confirm that Pn-V (vacancy) complexes are energetically more stable than the corresponding SnmPn-V and Snm-V defect structures with the same number of alien atoms (Sn or P) around the monovacancy. he strong attraction of vacancies to the phosphorus atoms remains the dominant dopant deactivation mechanism in Ge as well as in Ge1 xSnx. Published under license by AIP Publishing.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000471698600044 Publication Date 2019-06-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.068 Times cited 1 Open Access
Notes Approved Most recent IF: 2.068
Call Number UA @ admin @ c:irua:161333 Serial 6300
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Author Tchakoua, T.; Powell, A.D.; Gerrits, N.; Somers, M.F.; Doblhoff-Dier, K.; Busnengo, H.F.; Kroes, G.-J.
Title Simulating highly activated sticking of H₂ on Al(110) : quantum versus quasi-classical dynamics Type A1 Journal article
Year 2023 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal
Volume 127 Issue 11 Pages 5395-5407
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) We evaluate the importance of quantum effects on the sticking of H2 on Al(110) for conditions that are close to those of molecular beam experiments that have been done on this system. Calculations with the quasi-classical trajectory (QCT) method and with quantum dynamics (QD) are performed using a model in which only motion in the six molecular degrees of freedom is allowed. The potential energy surface used has a minimum barrier height close to the value recently obtained with the quantum Monte Carlo method. Monte Carlo averaging over the initial rovibrational states allowed the QD calculations to be done with an order of magnitude smaller computational expense. The sticking probability curve computed with QD is shifted to lower energies relative to the QCT curve by 0.21 to 0.05 kcal/mol, with the highest shift obtained for the lowest incidence energy. Quantum effects are therefore expected to play a small role in calculations that would evaluate the accuracy of electronic structure methods for determining the minimum barrier height to dissociative chemisorption for H2 + Al(110) on the basis of the standard procedure for comparing results of theory with molecular beam experiments.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000971346700001 Publication Date 2023-03-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.7 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 3.7; 2023 IF: 4.536
Call Number UA @ admin @ c:irua:196071 Serial 8525
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Author Van Boxem, W.; Van der Paal, J.; Gorbanev, Y.; Vanuytsel, S.; Smits, E.; Dewilde, S.; Bogaerts, A.
Title Anti-cancer capacity of plasma-treated PBS: effect of chemical composition on cancer cell cytotoxicity Type A1 Journal article
Year 2017 Publication Scientific reports Abbreviated Journal Sci Rep-Uk
Volume 7 Issue 1 Pages 16478
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) We evaluate the anti-cancer capacity of plasma-treated PBS (pPBS), by measuring the concentrations of NO2 − and H2O2 in pPBS, treated with a plasma jet, for different values of gas flow rate, gap and plasma treatment time, as well as the effect of pPBS on cancer cell cytotoxicity, for three different glioblastoma cancer cell lines, at exactly the same plasma treatment conditions. Our experiments reveal that pPBS is cytotoxic for all conditions investigated. A small variation in gap between plasma jet and liquid surface (10 mm vs 15 mm) significantly affects the chemical composition of pPBS and its anti-cancer capacity, attributed to the occurrence of discharges onto the liquid. By correlating the effect of gap, gas flow rate and plasma treatment time on the chemical composition and anti-cancer capacity of pPBS, we may conclude that H2O2 is a more important species for the anti-cancer capacity of pPBS than NO2 −. We also used a 0D model, developed for plasma-liquid interactions, to elucidate the most important mechanisms for the generation of H2O2 and NO2 −. Finally, we found that pPBS might be more suitable for practical applications in a clinical setting than (commonly used) plasma-activated media (PAM), because of its higher stability.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000416398100028 Publication Date 2017-11-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.259 Times cited 40 Open Access OpenAccess
Notes We acknowledge financial support from the Fund for Scientific Research (FWO) Flanders (Grant No. 11U5416N), the Research Council of the University of Antwerp and the European Marie Skłodowska-Curie Individual Fellowship “LTPAM” within Horizon2020 (Grant No. 743151). Finally, we would like to thank P. Attri and A. Privat Maldonado for the valuable discussions. Approved Most recent IF: 4.259
Call Number PLASMANT @ plasmant @c:irua:147192 Serial 4766
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Author Elliott, J.A.; Shibuta, Y.; Amara, H.; Bichara, C.; Neyts, E.C.
Title Atomistic modelling of CVD synthesis of carbon nanotubes and graphene Type A1 Journal article
Year 2013 Publication Nanoscale Abbreviated Journal Nanoscale
Volume 5 Issue 15 Pages 6662-6676
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) We discuss the synthesis of carbon nanotubes (CNTs) and graphene by catalytic chemical vapour deposition (CCVD) and plasma-enhanced CVD (PECVD), summarising the state-of-the-art understanding of mechanisms controlling their growth rate, chiral angle, number of layers (walls), diameter, length and quality (defects), before presenting a new model for 2D nucleation of a graphene sheet from amorphous carbon on a nickel surface. Although many groups have modelled this process using a variety of techniques, we ask whether there are any complementary ideas emerging from the different proposed growth mechanisms, and whether different modelling techniques can give the same answers for a given mechanism. Subsequently, by comparing the results of tight-binding, semi-empirical molecular orbital theory and reactive bond order force field calculations, we demonstrate that graphene on crystalline Ni(111) is thermodynamically stable with respect to the corresponding amorphous metal and carbon structures. Finally, we show in principle how a complementary heterogeneous nucleation step may play a key role in the transformation from amorphous carbon to graphene on the metal surface. We conclude that achieving the conditions under which this complementary crystallisation process can occur may be a promising method to gain better control over the growth processes of both graphene from flat metal surfaces and CNTs from catalyst nanoparticles.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000321675600003 Publication Date 2013-06-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2040-3364;2040-3372; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 7.367 Times cited 52 Open Access
Notes Approved Most recent IF: 7.367; 2013 IF: 6.739
Call Number UA @ lucian @ c:irua:109231 Serial 200
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Author Adelmann, C.; Wen, L.G.; Peter, A.P.; Pourtois, G.; et al.
Title Alternative metals for advanced interconnects Type P1 Proceeding
Year 2014 Publication 2014 Ieee International Interconnect Technology Conference / Advanced Metallization Conference (iitc/amc) Abbreviated Journal
Volume Issue Pages 173-175
Keywords P1 Proceeding; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) We discuss the selection criteria for alternative metals in order to fulfill the requirements necessary for interconnects at half pitch values below 10 nm. The performance of scaled interconnects using transition metal germanides and CoAl alloys as metallization are studied and compared to conventional Cu and W interconnects.
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Corporate Author Thesis
Publisher Ieee Place of Publication New york Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 978-1-4799-5018-8 ISBN Additional Links UA library record; WoS full record;
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:127033 Serial 91
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Author Adelmann, C.; Sankaran, K.; Dutta, S.; Gupta, A.; Kundu, S.; Jamieson, G.; Moors, K.; Pinna, N.; Ciofi, I.; Van Elshocht, S.; Bommels, J.; Boccardi, G.; Wilson, C.J.; Pourtois, G.; Tokei, Z.
Title Alternative Metals: from ab initio Screening to Calibrated Narrow Line Models Type P1 Proceeding
Year 2018 Publication Proceedings of the IEEE ... International Interconnect Technology Conference T2 – IEEE International Interconnect Technology Conference (IITC), JUN 04-07, 2018, Santa Clara, CA Abbreviated Journal
Volume Issue Pages 154-156
Keywords P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) We discuss the selection and assessment of alternative metals by a combination of ab initio computation of electronic properties, experimental resistivity assessments, and calibrated line resistance models. Pt-group metals as well as Nb are identified as the most promising elements, with Ru showing the best combination of material properties and process maturity. An experimental assessment of the resistivity of Ru, Ir, and Co lines down to similar to 30 nm(2) is then used to devise compact models for line and via resistance that can be compared to Cu predictions. The main advantage of alternative metals originates from the possibility for barrierless metallization.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000468672900051 Publication Date 2018-09-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 978-1-5386-4337-2; 978-1-5386-4337-2 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:160473 Serial 7436
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Author Van Turnhout, J.; Aceto, D.; Travert, A.; Bazin, P.; Thibault-Starzyk, F.; Bogaerts, A.; Azzolina-Jury, F.
Title Observation of surface species in plasma-catalytic dry reforming of methane in a novel atmospheric pressure dielectric barrier discharge in situ IR cell Type A1 Journal article
Year 2022 Publication Catalysis Science & Technology Abbreviated Journal Catal Sci Technol
Volume 12 Issue 22 Pages 6676-6686
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) We developed a novel in situ (i.e. inside plasma and during operation) IR dielectric barrier discharge cell allowing investigation of plasma catalysis in transmission mode, atmospheric pressure, flow conditions (WHSV similar to 0-50 000 mL g(-1) h(-1)), at relevant discharge voltages (similar to 0-50 kV) and frequencies (similar to 0-5 kHz). We applied it to study the IR-active surface species formed on a SiO2 support and on a 3 wt% Ru/SiO2 catalyst, which can help to reveal the important surface reaction mechanisms during the plasma-catalytic dry reforming of methane (DRM). Moreover, we present a technique for the challenging task of estimating the temperature of a catalyst sample in a plasma-catalytic system in situ and during plasma operation. We found that during the reaction, water is immediately formed at the SiO2 surface, and physisorbed formic acid is formed with a delay. As Ru/SiO2 is subject to greater plasma-induced heating than SiO2 (with a surface temperature increase in the range of 70-120 degrees C, with peaks up to 150 degrees C), we observe lower amounts of physisorbed water on Ru/SiO2, and less physisorbed formic acid formation. Importantly, the formation of surface species on the catalyst sample in our plasma-catalytic setup, as well as the observed conversions and selectivities in plasma conditions, can not be explained by plasma-induced heating of the catalyst surface, but must be attributed to other plasma effects, such as the adsorption of plasma-generated radicals and molecules, or the occurrence of Eley-Rideal reactions.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000865542600001 Publication Date 2022-10-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2044-4753; 2044-4761 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 5
Call Number UA @ admin @ c:irua:191389 Serial 7185
Permanent link to this record
 
 
Author Michiels, R.; Engelmann, Y.; Bogaerts, A.
Title Plasma Catalysis for CO2Hydrogenation: Unlocking New Pathways toward CH3OH Type A1 Journal article
Year 2020 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
Volume 124 Issue 47 Pages 25859-25872
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT)
Abstract (down) We developed a microkinetic model to reveal the effects of plasma-generated radicals, intermediates, and vibrationally excited species on the catalytic hydrogenation of CO2 to CH3OH on a Cu(111) surface. As a benchmark, we first present the mechanisms of thermal catalytic CH3OH formation. Our model predicts that the reverse water-gas shift reaction followed by CO hydrogenation, together with the formate path, mainly contribute to CH3OH formation in thermal catalysis. Adding plasma-generated radicals and intermediates results in a higher CH3OH turnover frequency (TOF) by six to seven orders of magnitude, showing the potential of plasma-catalytic CO2 hydrogenation into CH3OH, in accordance with the literature. In addition, CO2 vibrational excitation further increases the CH3OH TOF, but the effect is limited due to relatively low vibrational temperatures under typical plasma catalysis conditions. The predicted increase in CH3OH formation by plasma catalysis is mainly attributed to the increased importance of the formate path. In addition, the conversion of plasma-generated CO to HCO* and subsequent HCOO* or H2CO* formation contribute to CH3OH formation. Both pathways bypass the HCOO* formation from CO2, which is the main bottleneck in the process. Hence, our model points toward the important role of CO, but also O, OH, and H radicals, as they influence the reactions that consume CO2 and CO. In addition, our model reveals that the H pressure should not be smaller than ca. half of the O pressure in the plasma as this would cause O* poisoning, which would result in very small product TOFs. Thus, plasma conditions should be targeted with a high CO and H content as this is favorable for CH3OH formation, while the O content should be minimized.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000595545800023 Publication Date 2020-11-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.7 Times cited Open Access Not_Open_Access: Available from 15.07.2021
Notes Universiteit Antwerpen; Fonds Wetenschappelijk Onderzoek, 1114921N ; H2020 European Research Council, 810182 ; We acknowledge the financial support from the Fund for Scientific Research (FWO-Vlaanderen; grant ID 1114921N) and from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement no. 810182 − SCOPE ERC Synergy project) as well as from the DOC-PRO3 and the TOPBOF projects of the University of Antwerp. Approved Most recent IF: 3.7; 2020 IF: 4.536
Call Number PLASMANT @ plasmant @c:irua:173864 Serial 6443
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Author Aghaei, M.; Bogaerts, A.
Title Flowing Atmospheric Pressure Afterglow for Ambient Ionization: Reaction Pathways Revealed by Modeling Type A1 Journal article
Year 2021 Publication Analytical Chemistry Abbreviated Journal Anal Chem
Volume 93 Issue 17 Pages 6620-6628
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) We describe the plasma chemistry in a helium flowing atmospheric pressure afterglow (FAPA) used for analytical spectrometry, by means of a quasione-dimensional (1D) plasma chemical kinetics model. We study the effect of typical impurities present in the feed gas, as well as the afterglow in ambient humid air. The model provides the species density profiles in the discharge and afterglow regions and the chemical pathways. We demonstrate that H, N, and O atoms are formed in the discharge region, while the dominant reactive neutral species in the afterglow are O3 and NO. He* and He2* are responsible for Penning ionization of O2, N2, H2O, H2, and N, and especially O and H atoms. Besides, He2+ also contributes to ionization of N2, O2, H2O, and O through charge transfer reactions. From the pool of ions created in the discharge, NO+ and (H2O)3H+ are the dominant ions in the afterglow. Moreover, negatively charged clusters, such as NO3H2O− and NO2H2O−, are formed and their pathway is discussed as well. Our model predictions are in line with earlier observations in the literature about the important reagent ions and provide a comprehensive overview of the underlying pathways. The model explains in detail why helium provides a high analytical sensitivity because of high reagent ion formation by both Penning ionization and charge transfer. Such insights are very valuable for improving the analytical performance of this (and other) ambient desorption/ionization source(s).
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000648505900008 Publication Date 2021-05-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-2700 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.32 Times cited Open Access OpenAccess
Notes Fonds Wetenschappelijk Onderzoek, 6713 ; The authors gratefully acknowledge financial support from the Fonds voor Wetenschappelijk Onderzoek (FWO) grant number 6713. 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. The authors also thank J. T. Shelley for providing experimental data for the gas velocity behind the anode disk and before the mass spectrometer interface, to validate our model. Approved Most recent IF: 6.32
Call Number PLASMANT @ plasmant @c:irua:178126 Serial 6762
Permanent link to this record
 
 
Author Sorée, B.; Magnus, W.; Pourtois, G.
Title Analytical and self-consistent quantum mechanical model for a surrounding gate MOS nanowire operated in JFET mode Type A1 Journal article
Year 2008 Publication Journal of computational electronics Abbreviated Journal J Comput Electron
Volume 7 Issue 3 Pages 380-383
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) We derive an analytical model for the electrostatics and the drive current in a silicon nanowire operating in JFET mode. We show that there exists a range of nanowire radii and doping densities for which the nanowire JFET satisfies reasonable device characteristics. For thin nanowires we have developed a self-consistent quantum mechanical model to obtain the electronic structure.
Address
Corporate Author Thesis
Publisher Place of Publication S.l. Editor
Language Wos 000208473800067 Publication Date 2008-02-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1569-8025;1572-8137; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.526 Times cited 70 Open Access
Notes Approved Most recent IF: 1.526; 2008 IF: NA
Call Number UA @ lucian @ c:irua:89504 Serial 107
Permanent link to this record
 
 
Author Bal, K.M.; Neyts, E.C.
Title Extending and validating bubble nucleation rate predictions in a Lennard-Jones fluid with enhanced sampling methods and transition state theory Type A1 Journal article
Year 2022 Publication Journal Of Chemical Physics Abbreviated Journal J Chem Phys
Volume 157 Issue 18 Pages 184113-10
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) We calculate bubble nucleation rates in a Lennard-Jones fluid through explicit molecular dynamics simulations. Our approach-based on a recent free energy method (dubbed reweighted Jarzynski sampling), transition state theory, and a simple recrossing correction-allows us to probe a fairly wide range of rates in several superheated and cavitation regimes in a consistent manner. Rate predictions from this approach bridge disparate independent literature studies on the same model system. As such, we find that rate predictions based on classical nucleation theory, direct brute force molecular dynamics simulations, and seeding are consistent with our approach and one another. Published rates derived from forward flux sampling simulations are, however, found to be outliers. This study serves two purposes: First, we validate the reliability of common modeling techniques and extrapolation approaches on a paradigmatic problem in materials science and chemical physics. Second, we further test our highly generic recipe for rate calculations, and establish its applicability to nucleation processes.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000885260600002 Publication Date 2022-11-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.4 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 4.4
Call Number UA @ admin @ c:irua:192076 Serial 7266
Permanent link to this record
 
 
Author Zhang, Y.; Jiang, W.; Zhang, Q.Z.; Bogaerts, A.
Title Computational study of plasma sustainability in radio frequency micro-discharges Type A1 Journal article
Year 2014 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume 115 Issue 19 Pages 193301-193311
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) We apply an implicit particle-in-cell Monte-Carlo (PIC-MC) method to study a radio-frequency argon microdischarge at steady state in the glow discharge limit, in which the microdischarge is sustained by secondary electron emission from the electrodes. The plasma density, electron energy distribution function (EEDF), and electron temperature are calculated in a wide range of operating conditions, including driving voltage, microdischarge gap, and pressure. Also, the effect of gap size scaling (in the range of 50-1000 μm) on the plasma sustaining voltage and peak electron density at atmospheric pressure is examined, which has not been explored before. In our simulations, three different EEDFs, i.e., a so-called three temperature hybrid mode, a two temperature α mode, and a two temperature γ mode distribution, are identified at different gaps and voltages. The maximum sustaining voltage to avoid a transition from the glow mode to an arc is predicted, as well as the minimum sustaining voltage for a steady glow discharge. Our calculations elucidate that secondary electrons play an essential role in sustaining the discharge, and as a result the relationship between breakdown voltage and gap spacing is far away from the Paschen law at atmospheric pressure.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000336920200010 Publication Date 2014-05-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979;1089-7550; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.068 Times cited 11 Open Access
Notes Approved Most recent IF: 2.068; 2014 IF: 2.183
Call Number UA @ lucian @ c:irua:116948 Serial 458
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Author de Witte, H.; Conard, T.; Vandervorst, W.; Gijbels, R.
Title Ion-bombardment artifact in TOF-SIMS analysis of ZrO2/SiO2/Si stacks Type A1 Journal article
Year 2003 Publication Applied surface science Abbreviated Journal Appl Surf Sci
Volume 203 Issue Pages 523-526
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) We analyzed ultra-thin ZrO2/SiO2/Si gate dielectrics under post-deposition anneals in dry O-2 at temperatures from 500 to 700 degreesC. TOF-SIMS profiling of ZrO2/SiO2/Si stacks is hampered by many sputter induced artifacts. The depletion of oxygen leads to a decrease in SIMS intensities. However, preferential sputtering is accompanied by transport of the depleted species towards the surface. Due to recoil implantation oxygen gets piled-up near the ZrO2/SiO2 interface. Either normal or radiation-enhanced diffusion transports oxygen back to the surface. Simultaneously also segregation of zirconium towards and through the interface is observed, resulting in a large zirconium tail in the underlying silicon substrate. (C) 2002 Elsevier Science B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Elsevier science bv Place of Publication Amsterdam Editor
Language Wos 000180527300119 Publication Date 2002-12-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0169-4332; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.387 Times cited 15 Open Access
Notes Approved Most recent IF: 3.387; 2003 IF: 1.284
Call Number UA @ lucian @ c:irua:51975 Serial 1743
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Author Ghorbanfekr, H.; Behler, J.; Peeters, F.M.
Title Insights into water permeation through hBN nanocapillaries by ab initio machine learning molecular dynamics simulations Type A1 Journal article
Year 2020 Publication Journal Of Physical Chemistry Letters Abbreviated Journal J Phys Chem Lett
Volume 11 Issue 17 Pages 7363-7370
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) Water permeation between stacked layers of hBN sheets forming 2D nanochannels is investigated using large-scale ab initio-quality molecular dynamics simulations. A high-dimensional neural network potential trained on density-functional theory calculations is employed. We simulate water in van der Waals nanocapillaries and study the impact of nanometric confinement on the structure and dynamics of water using both equilibrium and nonequilibrium methods. At an interlayer distance of 10.2 A confinement induces a first-order phase transition resulting in a well-defined AA-stacked bilayer of hexagonal ice. In contrast, for h < 9 A, the 2D water monolayer consists of a mixture of different locally ordered patterns of squares, pentagons, and hexagons. We found a significant change in the transport properties of confined water, particularly for monolayer water where the water-solid friction coefficient decreases to half and the diffusion coefficient increases by a factor of 4 as compared to bulk water. Accordingly, the slip-velocity is found to increase under confinement and we found that the overall permeation is dominated by monolayer water adjacent to the hBN membranes at extreme confinements. We conclude that monolayer water in addition to bilayer ice has a major contribution to water transport through 2D nanochannels.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000569375400061 Publication Date 2020-08-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.7 Times cited 24 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program (Grant Number: G099219N). The authors thank Arham Amouei for the helpful discussion regarding MD simulations. ; Approved Most recent IF: 5.7; 2020 IF: 9.353
Call Number UA @ admin @ c:irua:171996 Serial 6546
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Author Wang, K.; Ceulemans, S.; Zhang, H.; Tsonev, I.; Zhang, Y.; Long, Y.; Fang, M.; Li, X.; Yan, J.; Bogaerts, A.
Title Inhibiting recombination to improve the performance of plasma-based CO2 conversion Type A1 Journal Article
Year 2024 Publication Chemical Engineering Journal Abbreviated Journal Chemical Engineering Journal
Volume 481 Issue Pages 148684
Keywords A1 Journal Article; Plasma-based CO2 splitting Recombination reactions In-situ gas sampling Fluid dynamics modeling Kinetics modeling Afterglow quenching; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Abstract (down) Warm plasma offers a promising route for CO2 splitting into valuable CO, yet recombination reactions of CO with oxygen, forming again CO2, have recently emerged as critical limitation. This study combines experiments and fluid dynamics + chemical kinetics modelling to comprehensively analyse the recombination reactions upon CO2 splitting in an atmospheric plasmatron. We introduce an innovative in-situ gas sampling technique, enabling 2D spatial mapping of gas product compositions and temperatures, experimentally confirming for the first time the substantial limiting effect of CO recombination reactions in the afterglow region. Our results show that the CO mole fraction at a 5 L/min flow rate drops significantly from 11.9 % at a vertical distance of z = 20 mm in the afterglow region to 8.6 % at z = 40 mm. We constructed a comprehensive 2D model that allows for spatial reaction rates analysis incorporating crucial reactions, and we validated it to kinetically elucidate this phenomenon. CO2 +M⇌O+CO+M and CO2 +O⇌CO+O2 are the dominant reactions, with the forward reactions prevailing in the plasma region and the backward reactions becoming prominent in the afterglow region. These results allow us to propose an afterglow quenching strategy for performance enhancement, which is further demonstrated through a meticulously developed plasmatron reactor with two-stage cooling. Our approach substantially increases the CO2 conversion (e.g., from 6.6 % to 19.5 % at 3 L/min flow rate) and energy efficiency (from 13.5 % to 28.5 %, again at 3 L/min) and significantly shortens the startup time (from ~ 150 s to 25 s). Our study underscores the critical role of inhibiting recombination reactions in plasma-based CO2 conversion and offers new avenues for performance enhancement.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001168999200001 Publication Date 2024-01-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1385-8947 ISBN Additional Links UA library record; WoS full record
Impact Factor 15.1 Times cited Open Access Not_Open_Access
Notes Key Research and Development Program of Zhejiang Province, 2023C03129 ; Vlaamse regering; European Research Council; National Natural Science Foundation of China, 51976191 52276214 ; Horizon 2020 Framework Programme; Fonds De La Recherche Scientifique – FNRS; Fonds Wetenschappelijk Onderzoek, 1101524N ; Vlaams Supercomputer Centrum; Horizon 2020, 101081162 810182 ; European Research Council; Approved Most recent IF: 15.1; 2024 IF: 6.216
Call Number PLASMANT @ plasmant @c:irua:204352 Serial 8993
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Author Biondo, O.; Fromentin, C.; Silva, T.; Guerra, V.; van Rooij, G.; Bogaerts, A.
Title Insights into the limitations to vibrational excitation of CO2: validation of a kinetic model with pulsed glow discharge experiments Type A1 Journal article
Year 2022 Publication Plasma Sources Science & Technology Abbreviated Journal Plasma Sources Sci T
Volume 31 Issue 7 Pages 074003
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) Vibrational excitation represents an efficient channel to drive the dissociation of CO<sub>2</sub>in a non-thermal plasma. Its viability is investigated in low-pressure pulsed discharges, with the intention of selectively exciting the asymmetric stretching mode, leading to stepwise excitation up to the dissociation limit of the molecule. Gas heating is crucial for the attainability of this process, since the efficiency of vibration–translation (V–T) relaxation strongly depends on temperature, creating a feedback mechanism that can ultimately thermalize the discharge. Indeed, recent experiments demonstrated that the timeframe of V–T non-equilibrium is limited to a few milliseconds at ca. 6 mbar, and shrinks to the<italic>μ</italic>s-scale at 100 mbar. With the aim of backtracking the origin of gas heating in pure CO<sub>2</sub>plasma, we perform a kinetic study to describe the energy transfers under typical non-thermal plasma conditions. The validation of our kinetic scheme with pulsed glow discharge experiments enables to depict the gas heating dynamics. In particular, we pinpoint the role of vibration–vibration–translation relaxation in redistributing the energy from asymmetric to symmetric levels of CO<sub>2</sub>, and the importance of collisional quenching of CO<sub>2</sub>electronic states in triggering the heating feedback mechanism in the sub-millisecond scale. This latter finding represents a novelty for the modelling of low-pressure pulsed discharges and we suggest that more attention should be paid to it in future studies. Additionally, O atoms convert vibrational energy into heat, speeding up the feedback loop. The efficiency of these heating pathways, even at relatively low gas temperature and pressure, underpins the lifetime of V–T non-equilibrium and suggests a redefinition of the optimal conditions to exploit the ‘ladder-climbing’ mechanism in CO<sub>2</sub>discharges.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000839466500001 Publication Date 2022-07-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0963-0252 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.8 Times cited Open Access OpenAccess
Notes Fundação para a Ciência e a Tecnologia, PLA/0076/2021 ; H2020 Marie Skłodowska-Curie Actions, 813393 ; This research was supported by the European Union’s Horizon 2020 Research and Innovation programme under the Marie Sklodowska-Curie Grant Agreement No. 813393 (PIONEER). V Guerra and T Silva were partially funded by the Portuguese ‘FCT-Fundação para a Ciência e a Tecnologia’, under Projects UIDB/50010/2020, UIDP/50010/2020, PTDC/FISPLA/1616/2021 and EXPL/FIS-PLA/0076/2021. 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: 3.8
Call Number PLASMANT @ plasmant @c:irua:190008 Serial 7106
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Author Dabaghmanesh, S.; Neyts, E.C.; Partoens, B.
Title van der Waals density functionals applied to corundum-type sesquioxides : bulk properties and adsorption of CH3 and C6H6 on (0001) surfaces Type A1 Journal article
Year 2016 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 18 Issue 18 Pages 23139-23146
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) van der Waals (vdW) forces play an important role in the adsorption of molecules on the surface of solids. However, the choice of the most suitable vdW functional for different systems is an essential problem which must be addressed for different systems. The lack of a systematic study on the performance of the vdW functionals in the bulk and adsorption properties of metal-oxides motivated us to examine different vdW approaches and compute the bulk and molecular adsorption properties of alpha-Cr2O3, alpha-Fe2O3, and alpha-Al2O3. For the bulk properties, we compared our results for the heat of formation, cohesive energy, lattice parameters and bond distances between the different vdW functionals and available experimental data. Next we studied the adsorption of benzene and CH3 molecules on top of different oxide surfaces. We employed different approximations to exchange and correlation within DFT, namely, the Perdew-Burke-Ernzerhof (PBE) GGA, (PBE)+U, and vdW density functionals [ DFT(vdW-DF/DF2/optPBE/optB86b/optB88)+U] as well as DFT-D2/D3(+U) methods of Grimme for the bulk calculations and optB86b-vdW(+U) and DFT-D2(+U) for the adsorption energy calculations. Our results highlight the importance of vdW interactions not only in the adsorption of molecules, but importantly also for the bulk properties. Although the vdW contribution in the adsorption of CH3 (as a chemisorption interaction) is less important compared to the adsorption of benzene (as a physisorption interaction), this contribution is not negligible. Also adsorption of benzene on ferryl/chromyl terminated surfaces shows an important chemisorption contribution in which the vdW interactions become less significant.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000382109300040 Publication Date 2016-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 6 Open Access
Notes ; This work was supported by the Strategic Initiative Materials in Flanders (SIM). The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; Approved Most recent IF: 4.123
Call Number UA @ lucian @ c:irua:135701 Serial 4311
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Author Andersen, Ja.; van 't Veer, K.; Christensen, Jm.; Østberg, M.; Bogaerts, A.; Jensen, Ad.
Title Ammonia decomposition in a dielectric barrier discharge plasma: Insights from experiments and kinetic modeling Type A1 Journal article
Year 2023 Publication Chemical engineering science Abbreviated Journal
Volume 271 Issue Pages 118550
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) Utilizing ammonia as a storage medium for hydrogen is currently receiving increased attention. A possible method to retrieve the hydrogen is by plasma-catalytic decomposition. In this work, we combined an experimental study, using a dielectric barrier discharge plasma reactor, with a plasma kinetic model, to get insights into the decomposition mechanism. The experimental results revealed a similar effect on the ammonia conversion when changing the flow rate and power, where increasing the specific energy input (higher power or lower flow rate) gave an increased conversion. A conversion as high as 82 % was achieved at a specific energy input of 18 kJ/Nl. Furthermore, when changing the discharge volume from 31 to 10 cm3, a change in the plasma distribution factor from 0.2 to 0.1 was needed in the model to best describe the conversions of the experiments. This means that a smaller plasma volume caused a higher transfer of energy through micro-discharges (non-uniform plasma), which was found to promote the decomposition of ammonia. These results indicate that it is the collisions between NH3 and the high-energy electrons that initiate the decomposition. Moreover, the rate of ammonia destruction was found by the model to be in the order of 1022 molecules/(cm3 s) during the micro-discharges, which is 5 to 6 orders of magnitude higher than in the afterglows. A considerable re-formation of ammonia was found to take place in the afterglows, limiting the overall conversion. In addition, the model revealed that implementation of packing material in the plasma introduced high concentrations of surface-bound hydrogen atoms, which introduced an additional ammonia re-formation pathway through an Eley-Rideal reaction with gas phase NH2. Furthermore, a more uniform plasma is predicted in the presence of MgAl2O4, which leads to a lower average electron energy during micro-discharges and a lower conversion (37 %) at a comparable residence time for the plasma alone (51 %).
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000946293200001 Publication Date 2023-02-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0009-2509 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.7 Times cited Open Access OpenAccess
Notes We thank Topsoe A/S for providing the packing material used, the research group PLASMANT (UAntwerpen) for sharing their plasma kinetic model and allowing us to perform the calculations on their clusters, and the Department of Chemical and Biochemical Engineering, Technical University of Denmark, for funding this project. Approved Most recent IF: 4.7; 2023 IF: 2.895
Call Number PLASMANT @ plasmant @c:irua:195204 Serial 7237
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Author Neyts, E.; Maeyens, A.; Pourtois, G.; Bogaerts, A.
Title A density-functional theory simulation of the formation of Ni-doped fullerenes by ion implantation Type A1 Journal article
Year 2011 Publication Carbon Abbreviated Journal Carbon
Volume 49 Issue 3 Pages 1013-1017
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) Using self-consistent KohnSham density-functional theory molecular dynamics simulations, we demonstrate the theoretical possibility to synthesize NiC60, the incarfullerene Ni@C60 and the heterofullerene C59Ni in an ion implantation setup. The corresponding formation mechanisms of all three complexes are elucidated as a function of the ion implantation energy and impact location, suggesting possible routes for selectively synthesizing these complexes.
Address
Corporate Author Thesis
Publisher Place of Publication Oxford Editor
Language Wos 000286683500032 Publication Date 2010-11-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0008-6223; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.337 Times cited 13 Open Access
Notes Approved Most recent IF: 6.337; 2011 IF: 5.378
Call Number UA @ lucian @ c:irua:85139 Serial 639
Permanent link to this record
 
 
Author Neyts, E.C.; Khalilov, U.; Pourtois, G.; van Duin, A.C.T.
Title Hyperthermal oxygen interacting with silicon surfaces : adsorption, implantation, and damage creation Type A1 Journal article
Year 2011 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 115 Issue 15 Pages 4818-4823
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) Using reactive molecular dynamics simulations, we have investigated the effect of single-impact, low-energy (thermal-100 eV) bombardment of a Si(100){2 × 1} surface by atomic and molecular oxygen. Penetration probability distributions, as well as defect formation distributions, are presented as a function of the impact energy for both species. It is found that at low impact energy, defects are created chemically due to the chemisorption process in the top layers of the surface, while at high impact energy, additional defects are created by a knock-on displacement of Si. These results are of particular importance for understanding device performances of silica-based microelectronic and photovoltaic devices.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000288401200060 Publication Date 2011-03-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447;1932-7455; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited 28 Open Access
Notes Approved Most recent IF: 4.536; 2011 IF: 4.805
Call Number UA @ lucian @ c:irua:89858 Serial 1543
Permanent link to this record
 
 
Author Engelmann, Y.; Bogaerts, A.; Neyts, E.C.
Title Thermodynamics at the nanoscale : phase diagrams of nickel-carbon nanoclusters and equilibrium constants for face transitions Type A1 Journal article
Year 2014 Publication Nanoscale Abbreviated Journal Nanoscale
Volume 6 Issue Pages 11981-11987
Keywords A1 Journal article; PLASMANT
Abstract (down) Using reactive molecular dynamics simulations, the melting behavior of nickelcarbon nanoclusters is examined. The phase diagrams of icosahedral and Wulff polyhedron clusters are determined using both the Lindemann index and the potential energy. Formulae are derived for calculating the equilibrium constants and the solid and liquid fractions during a phase transition, allowing more rational determination of the melting temperature with respect to the arbitrary Lindemann value. These results give more insight into the properties of nickelcarbon nanoclusters in general and can specifically be very useful for a better understanding of the synthesis of carbon nanotubes using the catalytic chemical vapor deposition method.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000343000800049 Publication Date 2014-07-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2040-3364;2040-3372; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 7.367 Times cited 20 Open Access
Notes Approved Most recent IF: 7.367; 2014 IF: 7.394
Call Number UA @ lucian @ c:irua:119408 Serial 3636
Permanent link to this record
 
 
Author Engelmann; Bogaerts, A.; Neyts, E.C.
Title Thermodynamics at the nanoscale: phase diagrams of nickel-carbon nanoclusters and equilibrium constants for phase transitions Type A1 Journal article
Year 2014 Publication Nanoscale Abbreviated Journal Nanoscale
Volume 6 Issue 20 Pages 11981-11987
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) Using reactive molecular dynamics simulations, the melting behavior of nickel-carbon nanoclusters is examined. The phase diagrams of icosahedral and Wulff polyhedron clusters are determined using both the Lindemann index and the potential energy. Formulae are derived for calculating the equilibrium constants and the solid and liquid fractions during a phase transition, allowing more rational determination of the melting temperature with respect to the arbitrary Lindemann value. These results give more insight into the properties of nickel-carbon nanoclusters in general and can specifically be very useful for a better understanding of the synthesis of carbon nanotubes using the catalytic chemical vapor deposition method.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000343000800049 Publication Date 2014-07-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2040-3364;2040-3372; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 7.367 Times cited 20 Open Access
Notes Approved Most recent IF: 7.367; 2014 IF: 7.394
Call Number UA @ lucian @ c:irua:121106 Serial 3637
Permanent link to this record
 
 
Author Khalilov, U.; Neyts, E.C.; Pourtois, G.; van Duin, A.C.T.
Title Can we control the thickness of ultrathin silica layers by hyperthermal silicon oxidation at room temperature? Type A1 Journal article
Year 2011 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 115 Issue 50 Pages 24839-24848
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) Using reactive molecular dynamics simulations by means of the ReaxFF potential, we studied the growth mechanism of ultrathin silica (SiO2) layers during hyperthermal oxidation at room temperature. Oxidation of Si(100){2 × 1} surfaces by both atomic and molecular oxygen was investigated in the energy range 15 eV. The oxidation mechanism, which differs from thermal oxidation, is discussed. In the case of oxidation by molecular O2, silica is quickly formed and the thickness of the formed layers remains limited compared to oxidation by atomic oxygen. The Si/SiO2 interfaces are analyzed in terms of partial charges and angle distributions. The obtained structures of the ultrathin SiO2 films are amorphous, including some intrinsic defects. This study is important for the fabrication of silica-based devices in the micro- and nanoelectronics industry, and more specifically for the fabrication of metal oxide semiconductor devices.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000297947700050 Publication Date 2011-11-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447;1932-7455; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited 36 Open Access
Notes Approved Most recent IF: 4.536; 2011 IF: 4.805
Call Number UA @ lucian @ c:irua:94303 Serial 273
Permanent link to this record
 
 
Author Khalilov, U.; Pourtois, G.; van Duin, A.C.T.; Neyts, E.C.
Title Hyperthermal oxidation of Si(100)2x1 surfaces : effect of growth temperature Type A1 Journal article
Year 2012 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 116 Issue 15 Pages 8649-8656
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) Using reactive molecular dynamics simulations based on the ReaxFF potential, we studied the growth mechanism of ultrathin silica (SiO2) layers during hyperthermal oxidation as a function of temperature in the range 100-1300 K. Oxidation of Si(100){2 x 1} surfaces by both atomic and molecular oxygen was investigated for hyperthermal impact energies in the range of 1 to 5 eV. Two different growth mechanisms are found, corresponding to a low temperature oxidation and a high temperature one. The transition temperature between these mechanisms is estimated to be about 700 K. Also, the initial step of the Si oxidation process is analyzed in detail. Where possible, we validated our results with experimental and ab initio data, and good agreement was obtained. This study is important for the fabrication of silica-based devices in the micro- and nanoelectronics industry and, more specifically, for the fabrication of metal oxide semiconductor devices.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000302924900035 Publication Date 2012-03-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447;1932-7455; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited 32 Open Access
Notes Approved Most recent IF: 4.536; 2012 IF: 4.814
Call Number UA @ lucian @ c:irua:98259 Serial 1542
Permanent link to this record
 
 
Author Berdiyorov, G.R.; Khalilov, U.; Hamoudi, H.; Neyts, E.C.
Title Effect of chemical modification on electronic transport properties of carbyne Type A1 Journal article
Year 2021 Publication Journal Of Computational Electronics Abbreviated Journal J Comput Electron
Volume Issue Pages
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) Using density functional theory in combination with the Green’s functional formalism, we study the effect of surface functionalization on the electronic transport properties of 1D carbon allotrope—carbyne. We found that both hydrogenation and fluorination result in structural changes and semiconducting to metallic transition. Consequently, the current in the functionalization systems increases significantly due to strong delocalization of electronic states along the carbon chain. We also study the electronic transport in partially hydrogenated carbyne and interface structures consisting of pristine and functionalized carbyne. In the latter case, current rectification is obtained in the system with rectification ratio up to 50%. These findings can be useful for developing carbyne-based structures with tunable electronic transport properties.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000617664900001 Publication Date 2021-02-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1569-8025 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.526 Times cited Open Access OpenAccess
Notes Computational resources were provided by the research computing facilities of Qatar Environment and Energy Research Institute. Calculations are also conducted using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. U. Khalilov gratefully acknowledges financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant number 12M1315N. Approved Most recent IF: 1.526
Call Number PLASMANT @ plasmant @c:irua:176169 Serial 6708
Permanent link to this record
 
 
Author Georgieva, V.; Saraiva, M.; Jehanathan, N.; Lebelev, O.I.; Depla, D.; Bogaerts, A.
Title Sputter-deposited Mg-Al-O thin films: linking molecular dynamics simulations to experiments Type A1 Journal article
Year 2009 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys
Volume 42 Issue 6 Pages 065107,1-065107,8
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) Using a molecular dynamics model the crystallinity of MgxAlyOz thin films with a variation in the stoichiometry of the thin film is studied at operating conditions similar to the experimental operating conditions of a dual magnetron sputter deposition system. The films are deposited on a crystalline or amorphous substrate. The Mg metal content in the film ranged from 100% (i.e. MgO film) to 0% (i.e. Al2O3 film). The radial distribution function and density of the films are calculated. The results are compared with x-ray diffraction and transmission electron microscopy analyses of experimentally deposited thin films by the dual magnetron reactive sputtering process. Both simulation and experimental results show that the structure of the MgAlO film varies from crystalline to amorphous when the Mg concentration decreases. It seems that the crystalline MgAlO films have a MgO structure with Al atoms in between.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000263824200024 Publication Date 2009-03-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-3727;1361-6463; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.588 Times cited 37 Open Access
Notes Iwt Approved Most recent IF: 2.588; 2009 IF: 2.083
Call Number UA @ lucian @ c:irua:73246 Serial 3110
Permanent link to this record
 
 
Author Biswas, A.N.; Winter, L.R.; Loenders, B.; Xie, Z.; Bogaerts, A.; Chen, J.G.
Title Oxygenate Production from Plasma-Activated Reaction of CO2and Ethane Type A1 Journal article
Year 2021 Publication Acs Energy Letters Abbreviated Journal Acs Energy Lett
Volume Issue Pages 236-241
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) Upgrading ethane with CO2 as a soft oxidant represents a desirable means of obtaining oxygenated hydrocarbons. This reaction is not thermodynamically feasible under mild conditions and has not been previously achieved as a one-step process. Nonthermal plasma was implemented as an alternative means of supplying energy to overcome activation barriers, leading to the production of alcohols, aldehydes, and acids as well as C1−C5+ hydrocarbons under ambient pressure, with a maximum total oxygenate selectivity of 12%. A plasma chemical kinetic computational model was developed and found to be in good agreement with the experimental trends. Results from this study illustrate the potential to use plasma for the direct synthesis of value-added alcohols, acids, and aldehydes from ethane and CO2 under mild conditions.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000732435700001 Publication Date 2021-12-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2380-8195 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access OpenAccess
Notes Basic Energy Sciences, DE-SC0012704 ; Fonds Wetenschappelijk Onderzoek, S001619N ; H2020 European Research Council, 810182 ; National Science Foundation, DGE 16-44869 ; This research was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Catalysis Science Program (grant no. DE-SC0012704). L.R.W. acknowledges the U.S. National Science Foundation Graduate Research Fellowship Program grant number DGE 16-44869. B.L. and A.B. acknowledge support from the FWO-SBO project PLASMA240 Approved Most recent IF: NA
Call Number PLASMANT @ plasmant @c:irua:184812 Serial 6897
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