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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	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	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	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		Publication Date	2024-01-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1385-8947	ISBN		Additional Links
	Impact Factor	15.1	Times cited		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 @			Serial	8993
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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	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	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	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	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	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	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	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
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	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	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
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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	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
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	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	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	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	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
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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	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.
	Address
	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	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	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.
	Address
	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	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	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	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	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	Tchakoua, T.; Powell, A.D.; Gerrits, N.; Somers, M.F.; Doblhoff-Dier, K.; Busnengo, H.F.; Kroes, G.-J.
	Title	Simulating highly activated sticking of H₂ on Al(110) : quantum versus quasi-classical dynamics			Type	A1 Journal article
	Year	2023	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal
	Volume	127	Issue	11	Pages	5395-5407
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We evaluate the importance of quantum effects on the sticking of H2 on Al(110) for conditions that are close to those of molecular beam experiments that have been done on this system. Calculations with the quasi-classical trajectory (QCT) method and with quantum dynamics (QD) are performed using a model in which only motion in the six molecular degrees of freedom is allowed. The potential energy surface used has a minimum barrier height close to the value recently obtained with the quantum Monte Carlo method. Monte Carlo averaging over the initial rovibrational states allowed the QD calculations to be done with an order of magnitude smaller computational expense. The sticking probability curve computed with QD is shifted to lower energies relative to the QCT curve by 0.21 to 0.05 kcal/mol, with the highest shift obtained for the lowest incidence energy. Quantum effects are therefore expected to play a small role in calculations that would evaluate the accuracy of electronic structure methods for determining the minimum barrier height to dissociative chemisorption for H2 + Al(110) on the basis of the standard procedure for comparing results of theory with molecular beam experiments.
	Address
	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	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	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	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	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.
	Address
	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	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	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	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; Mars Microwave plasma Conversion; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	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		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
	Impact Factor	7.7	Times cited		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	Kelly, S.; Verheyen, C.; Cowley, A.; Bogaerts, A.
	Title	Producing oxygen and fertilizer with the Martian atmosphere by using microwave plasma			Type	A1 Journal article
	Year	2022	Publication	Chem	Abbreviated Journal	Chem
	Volume	8	Issue	10	Pages	2797-2816
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We explorethepotentialofmicrowave(MW)-plasma-based in situ utilizationoftheMartianatmospherewithafocusonthenovelpos- sibilityoffixingN2 forfertilizerproduction. Conversioninasimulant plasma (i.e., 96% CO2, 2% N2, and 2% Ar),performedunderen- ergyconditionssimilartothoseoftheMarsOxygen In Situ Resource UtilizationExperiment(MOXIE),currentlyonboardNASA’sPerse- verancerover,demonstratesthatO/O2 formedthroughCO2 dissociation facilitatesthefixationoftheN2 fractionviaoxidationtoNOx. PromisingproductionratesforO2, CO,andNOx of 47.0,76.1,and 1.25g/h,respectively,arerecordedwithcorrespondingenergy costs of0.021,0.013,and0.79kWh/g,respectively.Notably,O2 productionratesare 30 timeshigherthanthosedemonstrated by MOXIE,whiletheNOx production raterepresentsan 7% fixa- tionoftheN2 fraction presentintheMartian atmosphere.MW- plasma-basedconversionthereforeshowsgreatpotentialasan in situ resourceutilization(ISRU)technologyonMarsinthatitsimulta- neouslyfixesN2 and producesO2.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000875346600005	Publication Date	2022-08-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2451-9294	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	23.5	Times cited		Open Access	OpenAccess
	Notes	the Euro- pean 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), and the Excellence of Science FWO-FNRS project (FWO grant no. GoF9618n and EOS no. 30505023). C.V. was supported by a FWO aspirant PhD fellowship (grant no. 1184820N). The calculations were per- formed with the Turing HPC infrastructure at the CalcUA core facility of the Univer- siteit Antwerpen (Uantwerpen), a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish government (department EWI), and Uantwerpen.			Approved	Most recent IF: 23.5
	Call Number	PLASMANT @ plasmant @c:irua:192174			Serial	7243
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	Author	Cornil, D.; Li, H.; Wood, C.; Pourtois, G.; Bredas, J.-L.; Cornil, J.
	Title	Work-function modification of Au and Ag surfaces upon deposition of self-assembled monolayers : influence of the choice of the theoretical approach and the thiol decomposition scheme			Type	A1 Journal article
	Year	2013	Publication	ChemPhysChem : a European journal of chemical physics and physical chemistry	Abbreviated Journal	Chemphyschem
	Volume	14	Issue	13	Pages	2939-2946
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We have characterized theoretically the work-function modifications of the (111) surfaces of gold and silver upon deposition of self-assembled monolayers based on methanethiol and trifluoromethanethiol. A comparative analysis is made between the experimental results and those obtained from two widely used approaches based on density functional theory. The contributions to the total work-function modifications are estimated on the basis of two decomposition schemes of the thiol molecules that have been proposed in the literature. The contributions are found to differ significantly between the two approaches, as do the corresponding adsorption energies.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000324316000014	Publication Date	2013-07-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1439-4235;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.075	Times cited	9	Open Access
	Notes				Approved	Most recent IF: 3.075; 2013 IF: 3.360
	Call Number	UA @ lucian @ c:irua:112278			Serial	3923
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	Author	Aghaei, M.; Lindner, H.; Bogaerts, A.
	Title	Ion Clouds in the Inductively Coupled Plasma Torch: A Closer Look through Computations			Type	A1 Journal article
	Year	2016	Publication	Analytical chemistry	Abbreviated Journal	Anal Chem
	Volume	88	Issue	88	Pages	8005-8018
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We have computationally investigated the introduction of copper elemental particles in an inductively coupled plasma torch connected to a sampling cone, including for the first time the ionization of the sample. The sample is inserted as liquid particles, which are followed inside the entire torch, i.e., from the injector inlet up to the ionization and reaching the sampler. The spatial position of the ion clouds inside the torch as well as detailed information on the copper species fluxes at the position of the sampler orifice and the exhausts of the torch are provided. The effect of on- and off-axis injection is studied. We clearly show that the ion clouds of on-axis injected material are located closer to the sampler with less radial diffusion. This guarantees a higher transport efficiency through the sampler cone. Moreover, our model reveals the optimum ranges of applied power and flow rates, which ensure the proper position of ion clouds inside the torch, i.e., close enough to the sampler to increase the fraction that can enter the mass spectrometer and with minimum loss of material toward the exhausts as well as a sufficiently high plasma temperature for efficient ionization.
	Address	Research Group PLASMANT, Chemistry Department, University of Antwerp , Universiteitsplein 1, 2610 Antwerp, Belgium
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language	English	Wos	000381654800020	Publication Date	2016-07-26
	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	9	Open Access
	Notes	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.			Approved	Most recent IF: 6.32
	Call Number	PLASMANT @ plasmant @ c:irua:135644			Serial	4293
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	Author	Zheng, J.; Zhang, H.; Lv, J.; Zhang, M.; Wan, J.; Gerrits, N.; Wu, A.; Lan, B.; Wang, W.; Wang, S.; Tu, X.; Bogaerts, A.; Li, X.
	Title	Enhanced NH₃Synthesis from Air in a Plasma Tandem-Electrocatalysis System Using Plasma-Engraved N-Doped Defective MoS₂			Type	A1 Journal Article
	Year	2023	Publication	JACS Au	Abbreviated Journal	JACS Au
	Volume	3	Issue	5	Pages	1328-1336
	Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	We have developed a sustainable method to produce NH3 directly from air using a plasma tandem-electrocatalysis system that operates via the N2−NOx−NH3 pathway. To efficiently reduce NO2− to NH3, we propose a novel electrocatalyst consisting of defective N-doped molybdenum sulfide nanosheets on vertical graphene arrays (N-MoS2/VGs). We used a plasma engraving process to form the metallic 1T phase, N doping, and S vacancies in the electrocatalyst simultaneously. Our system exhibited a remarkable NH3 production rate of 7.3 mg h−1 cm−2 at −0.53 V vs RHE, which is almost 100 times higher than the state-of-the-art electrochemical nitrogen reduction reaction and more than double that of other hybrid systems. Moreover, a low energy consumption of only 2.4 MJ molNH3−1 was achieved in this study. Density functional theory calculations revealed that S vacancies and doped N atoms play a dominant role in the selective reduction of NO2− to NH3. This study opens up new avenues for efficient NH3 production using cascade systems.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000981779300001	Publication Date	2023-05-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2691-3704	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access	Not_Open_Access
	Notes	ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China (51976191, 5227060056, 52276214) and the National Key Technologies R&D Program of China (2018YFE0117300). N.G. was financially supported through an NWO Rubicon Grant (019.202EN.012). X.T. acknowl- edges the support of the Engineering and Physical Sciences Research Council (EP/X002713/1).			Approved	Most recent IF: NA
	Call Number	PLASMANT @ plasmant @c:irua:196761			Serial	8792
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	Author	Martens, T.; Mihailova, D.; van Dijk, J.; Bogaerts, A.
	Title	Theoretical characterization of an atmospheric pressure glow discharge used for analytical spectrometry			Type	A1 Journal article
	Year	2009	Publication	Analytical chemistry	Abbreviated Journal	Anal Chem
	Volume	81	Issue	21	Pages	9096-9108
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We have investigated the plasma processes in an atmospheric pressure glow discharge (APGD) in He used for analytical spectrometry by means of fluid and Monte Carlo (MC) simulations. Typical results include the potential and electric field distributions in the plasma, the density profiles of the various plasma species throughout the discharge, the mean electron energy, as well as the rates of the various collision processes in the plasma, and the relative importance of the different production and loss rates for the various species. The similarities and differences with low-pressure glow discharges are discussed. The main differences are a very small cathode dark space region and a large positive column as well as the dominant role of molecular ions. Some characteristic features of the APGD, such as the occurrence of the different spatial zones in the discharge, are illustrated, with links to experimental observations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000276191900062	Publication Date	2009-10-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-2700;1520-6882;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.32	Times cited	15	Open Access
	Notes				Approved	Most recent IF: 6.32; 2009 IF: 5.214
	Call Number	UA @ lucian @ c:irua:79554			Serial	3604
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	Author	Bal, K.M.
	Title	Reweighted Jarzynski sampling : acceleration of rare events and free energy calculation with a bias potential learned from nonequilibrium work			Type	A1 Journal article
	Year	2021	Publication	Journal Of Chemical Theory And Computation	Abbreviated Journal	J Chem Theory Comput
	Volume	17	Issue	11	Pages	6766-6774
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We introduce a simple enhanced sampling approach for the calculation of free energy differences and barriers along a one-dimensional reaction coordinate. First, a small number of short nonequilibrium simulations are carried out along the reaction coordinate, and the Jarzynski equality is used to learn an approximate free energy surface from the nonequilibrium work distribution. This free energy estimate is represented in a compact form as an artificial neural network and used as an external bias potential to accelerate rare events in a subsequent molecular dynamics simulation. The final free energy estimate is then obtained by reweighting the equilibrium probability distribution of the reaction coordinate sampled under the influence of the external bias. We apply our reweighted Jarzynski sampling recipe to four processes of varying scales and complexities.spanning chemical reaction in the gas phase, pair association in solution, and droplet nucleation in supersaturated vapor. In all cases, we find reweighted Jarzynski sampling to be a very efficient strategy, resulting in rapid convergence of the free energy to high precision.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000718183600008	Publication Date	2021-10-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1549-9618	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.245	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 5.245
	Call Number	UA @ admin @ c:irua:184676			Serial	8479
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	Author	Clima, S.; McMitchell, S.R.C.; Florent, K.; Nyns, L.; Popovici, M.; Ronchi, N.; Di Piazza, L.; Van Houdt, J.; Pourtois, G.
	Title	First-principles perspective on poling mechanisms and ferroelectric/antiferroelectric behavior of Hf_1-xZr_xO₂ for FEFET applications			Type	P1 Proceeding
	Year	2018	Publication	2018 Ieee International Electron Devices Meeting (iedm)	Abbreviated Journal
	Volume		Issue		Pages
	Keywords	P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We investigate at the atomic level the most probable phase transformations under strain, that are responsible for the ferroelectric/ antiferroelectric behavior in Hf1-xZrxO2 materials. Four different crystalline phase transformations exhibit a polar/non-polar transition: monoclinic-to-orthorhombic requires a gliding strain tensor, orthorhombic-to-orthorhombic transformation does not need strain to polarize the material, whereas tetragonal-to-cubic cell compression and tetragonal-to-orthorhombic cell elongation destabilizes the non-polar tetragonal phase, facilitating the transition towards a polar atomic configuration, therefore changing the polarization-electric field loop from antiferroelectric to ferroelectric. Oxygen vacancies can reduce drastically the polarization reversal barriers.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000459882300073	Publication Date
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	978-1-72811-987-8; 978-1-72811-987-8	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:158693			Serial	7972
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	Author	Biondo, O.; Hughes, A.; van der Steeg, A.; Maerivoet, S.; Loenders, B.; van Rooij, G.; Bogaerts, A.
	Title	Power concentration determined by thermodynamic properties in complex gas mixtures : the case of plasma-based dry reforming of methane			Type	A1 Journal article
	Year	2023	Publication	Plasma sources science and technology	Abbreviated Journal
	Volume	32	Issue	4	Pages	045001-45020
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We investigate discharge contraction in a microwave plasma at sub-atmospheric pressure, operating in CO2 and CO2/CH4 mixtures. The rise of the electron number density with plasma contraction intensifies the gas heating in the core of the plasma. This, in turn, initiates fast core-periphery transport and defines the rate of thermal chemistry over plasma chemistry. In this context, power concentration describes the overall mechanism including plasma contraction and chemical kinetics. In a complex chemistry such as dry reforming of methane, transport of reactive species is essential to define the performance of the reactor and achieve the desired outputs. Thus, we couple experimental observations and thermodynamic calculations for model validation and understanding of reactor performance. Adding CH4 alters the thermodynamic properties of the mixture, especially the reactive component of the heat conductivity. The increase in reactive heat conductivity increases the pressure at which plasma contraction occurs, because higher rates of gas heating are required to reach the same temperature. In addition, we suggest that the predominance of heat conduction over convection is a key condition to observe the effect of heat conductivity on gas temperature.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000963579500001	Publication Date	2023-03-23
	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	Not_Open_Access
	Notes				Approved	Most recent IF: 3.8; 2023 IF: 3.302
	Call Number	UA @ admin @ c:irua:196044			Serial	8397
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	Author	Trenchev, G.; Nikiforov, A.; Wang, W.; Kolev, S.; Bogaerts, A.
	Title	Atmospheric pressure glow discharge for CO₂ conversion : model-based exploration of the optimum reactor configuration			Type	A1 Journal article
	Year	2019	Publication	Chemical engineering journal	Abbreviated Journal	Chem Eng J
	Volume	362	Issue	362	Pages	830-841
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We investigate the performance of an atmospheric pressure glow discharge (APGD) reactor for CO2 conversion in three different configurations, through experiments and simulations. The first (basic) configuration utilizes the well-known pin-to-plate design, which offers a limited conversion. The second configuration improves the reactor performance by employing a vortex-flow generator. The third, “confined” configuration is a complete redesign of the reactor, which encloses the discharge in a limited volume, significantly surpassing the conversion rate of the other two designs. The plasma properties are investigated using an advanced plasma model.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000457863500084	Publication Date	2019-01-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1385-8947; 1873-3212	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.216	Times cited	4	Open Access	Not_Open_Access: Available from 15.10.2019
	Notes				Approved	Most recent IF: 6.216
	Call Number	UA @ admin @ c:irua:157459			Serial	5269
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	Author	Neyts, E.C.; van Duin, A.C.T.; Bogaerts, A.
	Title	Formation of single layer graphene on nickel under far-from-equilibrium high flux conditions			Type	A1 Journal article
	Year	2013	Publication	Nanoscale	Abbreviated Journal	Nanoscale
	Volume	5	Issue	16	Pages	7250-7255
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We investigate the theoretical possibility of single layer graphene formation on a nickel surface at different substrate temperatures under far-from-equilibrium high precursor flux conditions, employing state-of-the-art hybrid reactive molecular dynamics/uniform acceptance force bias Monte Carlo simulations. It is predicted that under these conditions, the formation of a single layer graphene-like film may proceed through a combined depositionsegregation mechanism on a nickel substrate, rather than by pure surface segregation as is typically observed for metals with high carbon solubility. At 900 K and above, nearly continuous graphene layers are obtained. These simulations suggest that single layer graphene deposition is theoretically possible on Ni under high flux conditions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000322315600019	Publication Date	2013-04-26
	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	25	Open Access
	Notes				Approved	Most recent IF: 7.367; 2013 IF: 6.739
	Call Number	UA @ lucian @ c:irua:109249			Serial	1264
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	Author	Heyne, M.H.; Chiappe, D.; Meersschaut, J.; Nuytten, T.; Conard, T.; Bender, H.; Huyghebaert, C.; Radu, I.P.; Caymax, M.; de Marneffe, J.F.; Neyts, E.C.; De Gendt, S.;
	Title	Multilayer MoS₂ growth by metal and metal oxide sulfurization			Type	A1 Journal article
	Year	2016	Publication	Journal of materials chemistry C : materials for optical and electronic devices	Abbreviated Journal	J Mater Chem C
	Volume	4	Issue	4	Pages	1295-1304
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We investigated the deposition of MoS2 multilayers on large area substrates. The pre-deposition of metal or metal oxide with subsequent sulfurization is a promising technique to achieve layered films. We distinguish a different reaction behavior in metal oxide and metallic films and investigate the effect of the temperature, the H2S/H-2 gas mixture composition, and the role of the underlying substrate on the material quality. The results of the experiments suggest a MoS2 growth mechanism consisting of two subsequent process steps. At first, the reaction of the sulfur precursor with the metal or metal oxide occurs, requiring higher temperatures in the case of metallic film compared to metal oxide. At this stage, the basal planes assemble towards the diffusion direction of the reaction educts and products. After the sulfurization reaction, the material recrystallizes and the basal planes rearrange parallel to the substrate to minimize the surface energy. Therefore, substrates with low roughness show basal plane assembly parallel to the substrate. These results indicate that the substrate character has a significant impact on the assembly of low dimensional MoS2 films.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000370723300020	Publication Date	2016-01-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2050-7526; 2050-7534	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.256	Times cited		Open Access
	Notes				Approved	Most recent IF: 5.256
	Call Number	UA @ lucian @ c:irua:132327			Serial	4211
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