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	Author	Nematollahi, P.; Esrafili, M.D.; Neyts, E.C.
	Title	The role of healed N-vacancy defective BC₂N sheet and nanotube by NO molecule in oxidation of NO and CO gas molecules			Type	A1 Journal article
	Year	2018	Publication	Surface science : a journal devoted to the physics and chemistry of interfaces	Abbreviated Journal	Surf Sci
	Volume	672-673	Issue	672-673	Pages	39-46
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this study, the healing of N-vacancy boron carbonitride nanosheet (NV-BC2NNS) and nanotube (NV-BC2NNT) by NO molecule is studied by means of density functional theory calculations. Two different N-vacancies are considered in each of these structures in which the vacancy site is surrounded by either three B-atoms (NB) or by two B- and one C-atom (NBC). By means of the healed BC2NNS and BC2NNT as a support, the removal of two toxic gas molecules (NO and CO) are applicable. It should be noted that the obtained energy barriers of both healing and oxidizing processes are significantly lower than those of graphene, carbon nanotubes or boron nitride nanostructures. Also, at the end of the oxidation process, the pure BC2NNS or BC2NNT is obtained without any additional defects. Therefore, by using this method, we can considerably purify the defective BC2NNS/BC2NNT. Moreover, according to the thermochemistry calculations we can further confirm that the healing process of the NV-BC2NNS and NV-BC2NNT by NO are feasible at room temperature. So, we can claim that this study could be very helpful in both purifying the defective BC2NNS/BC2NNT while in the same effort removing toxic NO and CO gases.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000432614700007	Publication Date	2018-03-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0039-6028	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.062	Times cited	1	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.062
	Call Number	UA @ lucian @ c:irua:151478			Serial	5044
Permanent link to this record



	Author	Shirazi, M.; Bogaerts, A.; Neyts, E.C.
	Title	A DFT study of H-dissolution into the bulk of a crystalline Ni(111) surface: a chemical identifier for the reaction kinetics			Type	A1 Journal article
	Year	2017	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	19	Issue	19	Pages	19150-19158
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this study, we investigated the diffusion of H-atoms to the subsurface and their further diffusion into the bulk of a Ni(111) crystal by means of density functional theory calculations in the context of thermal and plasma-assisted catalysis. The H-atoms at the surface can originate from the dissociative adsorption of H2 or CH4 molecules, determining the surface H-coverage. When a threshold H-coverage is passed, corresponding to 1.00 ML for the crystalline Ni(111) surface, the surface-bound H-atoms start to diffuse to the subsurface. A similar threshold coverage is observed for the interstitial H-coverage. Once the interstitial sites are filled up with a coverage above 1.00 ML of H, dissolution of interstitial H-atoms to the layer below the interstitial sites will be initiated. Hence, by applying a high pressure or inducing a reactive plasma and high temperature, increasing the H-flux to the surface, a large amount of hydrogen can diffuse in a crystalline metal like Ni and can be absorbed. The formation of metal hydride may modify the entire reaction kinetics of the system. Equivalently, the H-atoms in the bulk can easily go back to the surface and release a large amount of heat. In a plasma process, H-atoms are formed in the plasma, and therefore the energy barrier for dissociative adsorption is dismissed, thus allowing achievement of the threshold coverage without applying a high pressure as in a thermal process. As a result, depending on the crystal plane and type of metal, a large number of H-atoms can be dissolved (absorbed) in the metal catalyst, explaining the high efficiency of plasma-assisted catalytic reactions. Here, the mechanism of H-dissolution is established as a chemical identifier for the investigation of the reaction kinetics of a chemical process.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000406334300034	Publication Date	2017-06-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	10	Open Access	OpenAccess
	Notes	Financial support from the Reactive Atmospheric Plasma processIng – eDucation (RAPID) network, through the EU 7th Framework Programme (grant agreement no. 606889), is gratefully acknowledged. The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government department (EWI) and the Universiteit Antwerpen.			Approved	Most recent IF: 4.123
	Call Number	PLASMANT @ plasmant @ c:irua:144794			Serial	4633
Permanent link to this record



	Author	Nematollahi, P.; Neyts, E.C.
	Title	A comparative DFT study on CO oxidation reaction over Si-doped BC2N nanosheet and nanotube			Type	A1 Journal article
	Year	2018	Publication	Applied surface science	Abbreviated Journal	Appl Surf Sci
	Volume	439	Issue	439	Pages	934-945
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this study, we performed density functional theory (DFT) calculations to investigate different reaction mechanisms of CO oxidation catalyzed by the Si atom embedded defective BC2N nanostructures as well as the analysis of the structural and electronic properties. The structures of all the complexes are optimized and characterized by frequency calculations at the M062X/6-31G* computational level. Also, The electronic structures and thermodynamic parameters of adsorbed CO and O-2 molecules over Si-doped BC2N nanostructures are examined in detail. Moreover, to investigate the curvature effect on the CO oxidation reaction, all the adsorption and CO oxidation reactions on a finite-sized armchair (6,6) Si-BC2NNT are also studied. Our results indicate that there can be two possible pathways for the CO oxidation with O-2 molecule: O-2(g) + CO(g) -> O-2(ads) + CO(ads) -> CO2(g) + O-(ads) and O-(ads) + CO(g) -> CO2(g). The first reaction proceeds via the Langmuir-Hinshelwood (LH) mechanism while the second goes through the Eley-Rideal (ER) mechanism. On the other hand, by increasing the tube diameter, the energy barrier increases due to the strong adsorption energy of the O-2 molecule which is related to its dissociation over the tube surface. Our calculations indicate that the two step energy barrier of the oxidation reaction over Si-BC2NNS is less than that over the Si-BC2NNT. Hence, Si-BC2NNS may serve as an efficient and highly activated substrate to CO oxidation rather than (4,4) Si-BC2NNT. (C) 2018 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000427457100112	Publication Date	2018-01-08
	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	8	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 3.387
	Call Number	UA @ lucian @ c:irua:150745			Serial	4960
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	Author	Trenchev, G.; Kolev, S.; Kiss’ovski, Z.
	Title	Modeling a Langmuir probe in atmospheric pressure plasma at different EEDFs			Type	A1 Journal article
	Year	2017	Publication	Plasma sources science and technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	26	Issue	26	Pages	055013
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this study, we present a computational model of a cylindrical electric probe in atmospheric pressure argon plasma. The plasma properties are varied in terms of density and electron temperature. Furthermore, results for plasmas with Maxwellian and non-Maxwellian electron energy distribution functions are also obtained and compared. The model is based on the fluid description of plasma within the COMSOL software package. The results for the ion saturation current are compared and show good agreement with existing analytical Langmuir probe theories. A strong dependence between the ion saturation current and electron transport properties was observed, and attributed to the effects of ambipolar diffusion.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000398327900002	Publication Date	2017-04-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1361-6595	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.302	Times cited	4	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.302
	Call Number	PLASMANT @ plasmant @ c:irua:141914			Serial	4535
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	Author	Wendelen, W.; Autrique, D.; Bogaerts, A.
	Title	Space charge limited electron emission from a Cu surface under ultrashort pulsed laser irradiation			Type	A1 Journal article
	Year	2010	Publication	AIP conference proceedings	Abbreviated Journal
	Volume	1278	Issue		Pages	407-415
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this theoretical study, the electron emission from a copper surface under ultrashort pulsed laser irradiation is investigated using a one dimensional particle in cell model. Thermionic emission as well as multi-photon photoelectron emission were taken into account. The emitted electrons create a negative space charge above the target, consequently the generated electric field reduces the electron emission by several orders of magnitude. The simulations indicate that the space charge effect should be considered when investigating electron emission related phenomena in materials under ultrashort pulsed laser irradiation of metals.the word abstract, but do replace the rest of this text. ©2010 American Institute of Physics
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York	Editor
	Language		Wos	000287183900042	Publication Date	2010-10-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		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:88899			Serial	3058
Permanent link to this record



	Author	Wendelen, W.; Autrique, D.; Bogaerts, A.
	Title	Space charge limited electron emission from a Cu surface under ultrashort pulsed laser irradiation			Type	A1 Journal article
	Year	2010	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	96	Issue	5	Pages	1-3
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this theoretical study, the electron emission from a copper surface under ultrashort pulsed laser irradiation is investigated using a one-dimensional particle in cell model. Thermionic emission as well as multiphoton photoelectron emission were taken into account. The emitted electrons create a negative space charge above the target; consequently the generated electric field reduces the electron emission by several orders of magnitude. The simulations indicate that the space charge effect should be considered when investigating electron emission related phenomena in materials under ultrashort pulsed laser irradiation of metals.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000274319500021	Publication Date	2010-02-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited	22	Open Access
	Notes				Approved	Most recent IF: 3.411; 2010 IF: 3.841
	Call Number	UA @ lucian @ c:irua:80995			Serial	3059
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	Author	Bogaerts, A.; Aghaei, M.
	Title	Inductively coupled plasma-mass spectrometry: insights through computer modeling			Type	A1 Journal article
	Year	2017	Publication	Journal of analytical atomic spectrometry	Abbreviated Journal	J Anal Atom Spectrom
	Volume	32	Issue	32	Pages	233-261
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this tutorial review paper, we illustrate how computer modeling can contribute to a better insight in inductively coupled plasma-mass spectrometry (ICP-MS). We start with a brief overview on previous efforts, studying the fundamentals of the ICP and ICP-MS, with main focus on previous modeling activities. Subsequently, we explain in detail the model that we developed in previous years, and we show typical calculation results, illustrating the plasma characteristics, gas flow patterns and the sample transport, evaporation and ionization. We also present the effect of various experimental parameters, such as operating conditions, geometrical aspects and sample characteristics, to illustrate how modeling can help to elucidate the optimal conditions for improved analytical performance.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000395529800002	Publication Date	2016-12-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0267-9477	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.379	Times cited	14	Open Access	OpenAccess
	Notes	The authors are very grateful to H. Lindner for the initial model development and for the many interesting discussions. They also gratefully acknowledge nancial support from the Fonds voor Wetenschappelijk Onderzoek (FWO; Grant number 6713). The calculations were carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen.			Approved	Most recent IF: 3.379
	Call Number	PLASMANT @ plasmant @ c:irua:140074			Serial	4416
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	Author	Zhang, Q.-Z.; Liu, Y.-X.; Jiang, W.; Bogaerts, A.; Wang, Y.-N.
	Title	Heating mechanism in direct current superposed single-frequency and dual-frequency capacitively coupled plasmas			Type	A1 Journal article
	Year	2013	Publication	Plasma sources science and technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	22	Issue	2	Pages	025014-25018
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this work particle-in-cell/Monte Carlo collision simulations are performed to study the heating mechanism and plasma characteristics in direct current (dc) superposed radio-frequency (RF) capacitively coupled plasmas, operated both in single-frequency (SF) and dual-frequency (DF) regimes. An RF (60/2 MHz) source is applied on the bottom electrode to sustain the discharge, and a dc source is fixed on the top electrode. The heating mechanism appears to be very different in dc superposed SF and DF discharges. When only a single source of 60 MHz is applied, the plasma bulk region is reduced by the dc source, thus the ionization rate and hence the electron density decrease with rising dc voltage. However, when a DF source of 60 and 2 MHz is applied, the electron density can increase upon addition of a dc voltage, depending on the gap length and applied dc voltage. This is explained from the spatiotemporal ionization rates in the DF discharge. In fact, a completely different behavior is observed for the ionization rate in the two half-periods of the LF source. In the first LF half-period, the situation resembles the dc superposed SF discharge, and the reduced plasma bulk region due to the negative dc bias results in a very small effective discharge area and a low ionization rate. On the other hand, in the second half-period, the negative dc bias is to some extent counteracted by the LF voltage, and the sheath close to the dc electrode becomes particularly thin. Consequently, the amplitude of the high-frequency sheath oscillations at the top electrode is largely enhanced, while the LF sheath at the bottom electrode is in its expanding phase and can thus well confine the high-energy electrons. Therefore, the ionization rate increases considerably in this second LF half-period. Furthermore, in addition to the comparison between SF and DF discharges and the effect of gap length and dc voltage, the effect of secondary electrons is examined.
	Address
	Corporate Author				Thesis
	Publisher	Institute of Physics	Place of Publication	Bristol	Editor
	Language		Wos	000317275400016	Publication Date	2013-03-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0963-0252;1361-6595;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.302	Times cited	9	Open Access
	Notes				Approved	Most recent IF: 3.302; 2013 IF: 3.056
	Call Number	UA @ lucian @ c:irua:106877			Serial	1413
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	Author	Slaets, J.; Loenders, B.; Bogaerts, A.
	Title	Plasma-based dry reforming of CH4: Plasma effects vs. thermal conversion			Type	A1 Journal Article
	Year	2024	Publication	Fuel	Abbreviated Journal	Fuel
	Volume	360	Issue		Pages	130650
	Keywords	A1 Journal Article; Plasma kinetics Computer modelling Dry reforming of methane; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	In this work we evaluate the chemical kinetics of dry reforming of methane in warm plasmas (1000–4000 K) using modelling with a newly developed chemistry set, for a broad range of parameters (temperature, power density and CO2/CH4 ratio). We compare the model against thermodynamic equilibrium concentrations, serving as validation of the thermal chemical kinetics. Our model reveals that plasma-specific reactions (i.e., electron impact collisions) accelerate the kinetics compared to thermal conversion, rather than altering the overall kinetics pathways and intermediate products, for gas temperatures below 2000 K. For higher temperatures, the kinetics are dominated by heavy species collisions and are strictly thermal, with negligible influence of the electrons and ions on the overall kinetics. When studying the effects of different gas mixtures on the kinetics, we identify important intermediate species, side reactions and side products. The use of excess CO2 leads to H2O formation, at the expense of H2 formation, and the CO2 conversion itself is limited, only approaching full conversion near 4000 K. In contrast, full conversion of both reactants is only kinetically limited for mixtures with excess CH4, which also gives rise to the formation of C2H2, alongside syngas. Within the given parameter space, our model predicts the 30/70 ratio of CO2/CH4 to be the most optimal for syngas formation with a H2/CO ratio of 2.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001138077700001	Publication Date	2023-12-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0016-2361	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	7.4	Times cited		Open Access	Not_Open_Access
	Notes	This research was supported by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant Agreement No. 810182 – SCOPE ERC Synergy project), the Catalisti-ICON project BluePlasma (Project No. HBC.2022.0445), the FWO-SBO project PlasMaCatDESIGN (FWO Grant ID S001619N), the Independent Research Fund Denmark (Project No. 0217-00231B) and through long-term structural funding (Methusalem). The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government. We also thank Bart Wanten, Roel Michiels, Pepijn Heirman, Claudia Verheyen, dr. Senne Van Alphen, dr. Elise Vervloessem, dr. Kevin van ’t Veer, dr. Joshua Boothroyd, dr. Omar Biondo and dr. Eduardo Morais for their expertise and feedback regarding the kinetics scheme.			Approved	Most recent IF: 7.4; 2024 IF: 4.601
	Call Number	PLASMANT @ plasmant @c:irua:201669			Serial	8973
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	Author	Kolev, S.; Bogaerts, A.
	Title	Similarities and differences between gliding glow and gliding arc discharges			Type	A1 Journal article
	Year	2015	Publication	Plasma sources science and technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	24	Issue	24	Pages	065023
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this work we have analyzed the properties of a gliding dc discharge in argon at atmospheric pressure. Despite the usual designation of these discharges as ‘gliding arc discharges’, it was found previously that they operate in two different regimes—glow and arc. Here we analyze the differences in both regimes by means of two dimensional fluid modeling. In order to address different aspects of the discharge operation, we use two models—Cartesian and axisymmetric in a cylindrical coordinate system. The obtained results show that the two types of discharges produce a similar plasma column for a similar discharge current. However, the different mechanisms of plasma channel attachment to the cathode could produce certain differences in the plasma parameters (i.e. arc elongation), and this can affect gas treatments applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000368117100028	Publication Date	2015-11-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0963-0252;1361-6595;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.302	Times cited	12	Open Access
	Notes	This work is financially supported by the Methusalem financing and by the IAP/7 (Inter-university Attraction Pole) program ‘Physical Chemistry of Plasma-Surface Interactions’ from the Belgian Federal Office for Science Policy (BELSPO). The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen			Approved	Most recent IF: 3.302; 2015 IF: 3.591
	Call Number	c:irua:129214			Serial	3952
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	Author	Kolev, S.; Bogaerts, A.
	Title	Three-dimensional modeling of energy transport in a gliding arc discharge in argon			Type	A1 Journal Article
	Year	2018	Publication	Plasma Sources Science & Technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	27	Issue	12	Pages	125011
	Keywords	A1 Journal Article; gliding arc discharge, sliding arc discharge, energy transport, fluid plasma model, atmospheric pressure plasmas; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	In this work we study energy transport in a gliding arc discharge with two diverging flat electrodes in argon gas at atmospheric pressure. The discharge is ignited at the shortest electrode gap and it is pushed downstream by a forced gas flow. The current values considered are relatively low and therefore a non-equilibrium plasma is produced. We consider two cases, i.e. with high and low discharge current (28 mA and 2.8mA), and a constant gas flow of 10 lmin −1 , with a significant turbulent component to the velocity. The study presents an analysis of the various energy transport mechanisms responsible for the redistribution of Joule heating to the plasma species and the moving background gas. The objective of this work is to provide a general understanding of the role of the different energy transport mechanisms in arc formation and sustainment, which can be used to improve existing or new discharge designs. The work is based on a three-dimensional numerical model, combining a fluid plasma model, the shear stress transport Reynolds averaged Navier–Stokes turbulent gas flow model, and a model for gas thermal balance. The obtained results show that at higher current the discharge is constricted within a thin plasma column several hundred kelvin above room temperature, while in the low- current discharge the combination of intense convective cooling and low Joule heating prevents discharge contraction and the plasma column evolves to a static non-moving diffusive plasma, continuously cooled by the flowing gas. As a result, the energy transport in the two cases is determined by different mechanisms. At higher current and a constricted plasma column, the plasma column is cooled mainly by turbulent transport, while at low current and an unconstricted plasma, the major cooling mechanism is energy transport due to non-turbulent gas convection. In general, the study also demonstrates the importance of turbulent energy transport in redistributing the Joule heating in the arc and its significant role in arc cooling and the formation of the gas temperature profile. In general, the turbulent energy transport lowers the average gas temperature in the arc, thus allowing additional control of thermal non-equilibrium in the discharge.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000454555600005	Publication Date	2018-12-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1361-6595	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.302	Times cited		Open Access	Not_Open_Access
	Notes	This work was supported by the European Regional Devel- opment Fund within the Operational Programme ’Science and Education for Smart Growth 2014 – 2020’ under the Project CoE ’National center of mechatronics and clean technologies’ BG05M2OP001-1.001-0008-C01, and by the Flemish Fund for Scientific Research (FWO); grant no G.0383.16N.			Approved	Most recent IF: 3.302
	Call Number	PLASMANT @ plasmant @c:irua:155973			Serial	5140
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	Author	Zhang, H.; Wang, W.; Li, X.; Han, L.; Yan, M.; Zhong, Y.; Tu, X.
	Title	Plasma activation of methane for hydrogen production in a N₂ rotating gliding arc warm plasma : a chemical kinetics study			Type	A1 Journal article
	Year	2018	Publication	Chemical engineering journal	Abbreviated Journal	Chem Eng J
	Volume	345	Issue	345	Pages	67-78
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this work, a chemical kinetics study on methane activation for hydrogen production in a warm plasma, i.e., N-2 rotating gliding arc (RGA), was performed for the first time to get new insights into the underlying reaction mechanisms and pathways. A zero-dimensional chemical kinetics model was developed, which showed a good agreement with the experimental results in terms of the conversion of CH4 and product selectivities, allowing us to get a better understanding of the relative significance of various important species and their related reactions to the formation and loss of CH4, H-2, and C2H2 etc. An overall reaction scheme was obtained to provide a realistic picture of the plasma chemistry. The results reveal that the electrons and excited nitrogen species (mainly N-2(A)) play a dominant role in the initial dissociation of CH4. However, the H atom induced reaction CH4+ H -> CH3+ H-2, which has an enhanced reaction rate due to the high gas temperature (over 1200 K), is the major contributor to both the conversion of CH4 and H-2 production, with its relative contributions of > 90% and > 85%, respectively, when only considering the forward reactions. The coexistence and interaction of thermochemical and plasma chemical processes in the rotating gliding arc warm plasma significantly enhance the process performance. The formation of C-2 hydrocarbons follows a nearly one-way path of C2H6 -> C2H4 -> C2H2, explaining why the selectivities of C-2 products decreased in the order of C2H2 > C2H4 > C2H6.
	Address
	Corporate Author				Thesis
	Publisher	Elsevier Sequoia	Place of Publication	Lausanne	Editor
	Language		Wos	000430696500008	Publication Date	2018-03-24
	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	25	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 6.216
	Call Number	UA @ lucian @ c:irua:151450			Serial	5036
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	Author	Mortet, V.; Zhang, L.; Eckert, M.; D'Haen, J.; Soltani, A.; Moreau, M.; Troadec, D.; Neyts, E.; De Jaeger, J.C.; Verbeeck, J.; Bogaerts, A.; Van Tendeloo, G.; Haenen, K.; Wagner, P.
	Title	Grain size tuning of nanocrystalline chemical vapor deposited diamond by continuous electrical bias growth : experimental and theoretical study			Type	A1 Journal article
	Year	2012	Publication	Physica status solidi : A : applications and materials science	Abbreviated Journal	Phys Status Solidi A
	Volume	209	Issue	9	Pages	1675-1682
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this work, a detailed structural and spectroscopic study of nanocrystalline diamond (NCD) thin films grown by a continuous bias assisted CVD growth technique is reported. This technique allows the tuning of grain size and phase purity in the deposited material. The crystalline properties of the films are characterized by SEM, TEM, EELS, and Raman spectroscopy. A clear improvement of the crystalline structure of the nanograined diamond film is observed for low negative bias voltages, while high bias voltages lead to thin films consisting of diamond grains of only ∼10 nm nanometer in size, showing remarkable similarities with so-called ultrananocrystalline diamond. These layers arecharacterized by an increasing amount of sp2-bonded carbon content of the matrix in which the diamond grains are embedded. Classical molecular dynamics simulations support the observed experimental data, giving insight in the underlying mechanism for the observed increase in deposition rate with bias voltage. Furthermore, a high atomic concentration of hydrogen has been determined in these films. Finally, Raman scattering analyses confirm that the Raman line observed at ∼1150 cm−1 cannot be attributed to trans-poly-acetylene, which continues to be reported in literature, reassigning it to a deformation mode of CHx bonds in NCD.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000308942100009	Publication Date	2012-09-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1862-6300;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.775	Times cited	31	Open Access
	Notes	M.E. and E.N. acknowledge financial support from, respectively, the Institute for Promotion of Innovation through Science and Technology in Flanders (IWT), and the Research Foundation-Flanders (FWO). J.V. gratefully acknowledges financial support from the GOA project “XANES meets ELNES” of the research fund of the University of Antwerp. Calculation support was provided by the University of Antwerp through the core facility CALCUA. G.V.T. acknowledges the ERC grant COUNTATOMS. The work was also financially supported by the joint UAUHasseltMethusalem “NANO” network, the Research Programs G.0068.07 and G.0555.10N of the Research Foundation-Flanders (FWO), the IAP-P6/42 project “Quantum Effects in Clusters and Nanowires”, and by the EU FP7 through the Integrated Infrastructure Initiative “ESMI” (No. 262348), the Marie Curie ITN “MATCON” (PITN-GA-2009-238201), and the Collaborative Project “DINAMO” (No. 245122).			Approved	Most recent IF: 1.775; 2012 IF: 1.469
	Call Number	UA @ lucian @ c:irua:101516UA @ admin @ c:irua:101516			Serial	1364
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	Author	Zhao, S.-X.; Gao, F.; Wang, Y.-N.; Bogaerts, A.
	Title	Gas ratio effects on the Si etch rate and profile uniformity in an inductively coupled Ar/CF₄ plasma			Type	A1 Journal article
	Year	2013	Publication	Plasma sources science and technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	22	Issue	1	Pages	015017-15018
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this work, a hybrid model is used to investigate the effect of different gas ratios on the Si etching and polymer film deposition characteristics in an Ar/CF4 inductively coupled plasma. The influence of the surface processes on the bulk plasma properties is studied, and also the spatial characteristics of important gas phase and etched species. The densities of F and CF2 decrease when the surface module is included in the simulations, due to the species consumption caused by etching and polymer deposition. The influence of the surface processes on the bulk plasma depends on the Ar/CF4 gas ratio. The deposited polymer becomes thicker at high CF4 content because of more abundant CFx radicals. As a result of the competition between the polymer thickness and the F flux, the etch rate first increases and then decreases upon increasing the CF4 content. The electron properties, more specifically the electron density profile, affect the Si etch characteristics substantially by determining the radical density and flux profiles. In fact, the radial profile of the etch rate is more uniform at low CF4 content since the electron density has a smooth distribution. At high CF4 content, the etch rate is less uniform with a minimum halfway along the wafer radius, because the electron density distribution is more localized. Therefore, our calculations predict that it is better to work at relatively high Ar/CF4 gas ratios, in order to obtain high etch rate and good profile uniformity for etch applications. This, in fact, corresponds to the typical experimental etch conditions in Ar/CF4 gas mixtures as found in the literature, where Ar is typically present at a much higher concentration than CF4.
	Address
	Corporate Author				Thesis
	Publisher	Institute of Physics	Place of Publication	Bristol	Editor
	Language		Wos	000314966300022	Publication Date	2012-12-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0963-0252;1361-6595;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.302	Times cited	11	Open Access
	Notes				Approved	Most recent IF: 3.302; 2013 IF: 3.056
	Call Number	UA @ lucian @ c:irua:102583			Serial	1320
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	Author	Zhang, S.; Van Gaens, W.; van Gessel, B.; Hofmann, S.; van Veldhuizen, E.; Bogaerts, A.; Bruggeman, P.
	Title	Spatially resolved ozone densities and gas temperatures in a time modulated RF driven atmospheric pressure plasma jet : an analysis of the production and destruction mechanisms			Type	A1 Journal article
	Year	2013	Publication	Journal of physics: D: applied physics	Abbreviated Journal	J Phys D Appl Phys
	Volume	46	Issue	20	Pages	205202-205212
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this work, a time modulated RF driven DBD-like atmospheric pressure plasma jet in Ar + 2%O2, operating at a time averaged power of 6.5 W is investigated. Spatially resolved ozone densities and gas temperatures are obtained by UV absorption and Rayleigh scattering, respectively. Significant gas heating in the core of the plasma up to 700 K is found and at the position of this increased gas temperature a depletion of the ozone density is found. The production and destruction reactions of O3 in the jet effluent as a function of the distance from the nozzle are obtained from a zero-dimensional chemical kinetics model in plug flow mode which considers relevant air chemistry due to air entrainment in the jet fluent. A comparison of the measurements and the models show that the depletion of O3 in the core of the plasma is mainly caused by an enhanced destruction of O3 due to a large atomic oxygen density.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000318546100008	Publication Date	2013-05-02
	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	74	Open Access
	Notes				Approved	Most recent IF: 2.588; 2013 IF: 2.521
	Call Number	UA @ lucian @ c:irua:107840			Serial	3067
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	Author	Nematollahi, P.; Neyts, E.C.
	Title	Direct oxidation of methane to methanol on Co embedded N-doped graphene: Comparing the role of N₂O and O₂ as oxidants			Type	A1 Journal article
	Year	2020	Publication	Applied Catalysis A-General	Abbreviated Journal	Appl Catal A-Gen
	Volume	602	Issue		Pages	117716-10
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this work, the effects of N-doping into the Co-doped single vacancy (Co-SV-G) and di-vacancy graphene flake (Co-dV-G) are investigated and compared toward direct oxidation of methane to methanol (DOMM) employing two different oxidants (N2O and O-2) using density functional theory (DFT) calculation. We found that DOMM on CoN3-G utilizing the N2O molecule as oxygen-donor proceeds via a two-step reaction with low activation energies. In addition, we found that although CoN3-G might be a good catalyst for methane conversion, it can also catalyze the oxidation of methanol to CO2 and H2O due to the required low activation barriers. Moreover, the adsorption behaviors of CHx (x = 0-4) species and dehydrogenation of CHx (x = 1-4) species on CoN3-G are investigated. We concluded that CoN3-G can be used as an efficient catalyst for DOMM and N-2O reduction at ambient conditions which may serve as a guide for fabricating effective C/N catalysts in energy-related devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000554006800046	Publication Date	2020-06-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0926-860x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.5	Times cited		Open Access
	Notes	; This work was performed with the financial support from the Doctoral Fund of the Antwerp University (NO. BOFLP33099). All the simulations are performed on resources provided by the high-performance computing center of Antwerp University. ;			Approved	Most recent IF: 5.5; 2020 IF: 4.339
	Call Number	UA @ admin @ c:irua:171219			Serial	6485
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	Author	Lu, A.K.A.; Pourtois, G.; Luisier, M.; Radu, I.P.; Houssa, M.
	Title	On the electrostatic control achieved in transistors based on multilayered MoS₂ : a first-principles study			Type	A1 Journal article
	Year	2017	Publication	Journal of applied physics	Abbreviated Journal
	Volume	121	Issue	4	Pages	044505
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this work, the electrostatic control in metal-oxide-semiconductor field-effect transistors based on MoS2 is studied, with respect to the number of MoS2 layers in the channel and to the equivalent oxide thickness of the gate dielectric, using first-principles calculations combined with a quantum transport formalism. Our simulations show that a compromise exists between the drive current and the electrostatic control on the channel. When increasing the number of MoS2 layers, a degradation of the device performances in terms of subthreshold swing and OFF currents arises due to the screening of the MoS2 layers constituting the transistor channel. Published by AIP Publishing.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000393480100030	Publication Date	2017-01-26
	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		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:152673			Serial	8329
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	Author	Tinck, S.; Bogaerts, A.
	Title	Role of vibrationally excited HBr in a HBr/He inductively coupled plasma used for etching of silicon			Type	A1 Journal article
	Year	2016	Publication	Journal of physics: D: applied physics	Abbreviated Journal	J Phys D Appl Phys
	Volume	49	Issue	49	Pages	245204
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this work, the role of vibrationally excited HBr (HBr(vib)) is computationally investigated for a HBr/He inductively coupled plasma applied for Si etching. It is found that at least 50% of all dissociations of HBr occur through HBr(vib). This additional dissociation pathway through HBr(vib) makes the plasma significantly more atomic. It also results in a slightly higher electron temperature (i.e. about 0.2 eV higher compared to simulation results where HBr(vib) is not included), as well as a higher gas temperature (i.e. about 50 K higher than without including HBr(vib)), due to the enhanced Franck–Condon heating through HBr(vib) dissociation, at the conditions investigated. Most importantly, the calculated etch rate with HBr(vib) included in the model is a factor 3 higher than in the case without HBr(vib), due to the higher fluxes of etching species (i.e. H and Br), while the chemical composition of the wafer surface shows no significant difference. Our calculations clearly show the importance of including HBr(vib) for accurate modeling of HBr-containing plasmas.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000377427100020	Publication Date	2016-05-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-3727	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.588	Times cited		Open Access
	Notes	The Fund for Scientific Research Flanders (FWO) is acknowledged for financial support of this work (Grant no. 0880.212.840). This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. Prof. Mark Kushner is also gratefully acknowledged for the useful discussions and for providing the HPEM code.			Approved	Most recent IF: 2.588
	Call Number	c:irua:133457			Serial	4072
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	Author	Vertongen, R.; Bogaerts, A.
	Title	How important is reactor design for CO2 conversion in warm plasmas?			Type	A1 Journal Article
	Year	2023	Publication	Journal of CO2 Utilization	Abbreviated Journal
	Volume	72	Issue		Pages	102510
	Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	In this work, we evaluated several new electrode configurations for CO2 conversion in a gliding arc plasmatron (GAP) reactor. Although the reactor design influences the performance, the best results give only slightly higher CO2 conversion than the basic GAP reactor design, which indicates that this reactor may have reached its performance limits. Moreover, we compared our results to those of four completely different plasma reactors, also operating at atmospheric pressure and with contact between the plasma and the electrodes. Surprisingly, the performance of all these warm plasmas is very similar (CO2 conversion around 10 % for an energy efficiency around 30 %). In view of these apparent performance limits regarding the reactor design, we believe further improvements should focus on other aspects, such as the post-plasma-region where the implementation of nozzles or a carbon bed are promising. We summarize the performance of our GAP reactor by comparing the energy efficiency and CO2 conversion for all different plasma reactors reported in literature. We can conclude that the GAP is not the best plasma reactor, but its operation at atmospheric pressure makes it appealing for industrial application. We believe that future efforts should focus on process design, techno-economic assessments and large-scale demonstrations: these will be crucial to assess the real industrial potential of this warm plasma technology
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001024970900001	Publication Date	2023-06-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2212-9820	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.7	Times cited		Open Access	Not_Open_Access
	Notes	We acknowledge financial support from the Fund for Scientific Research (FWO) Flanders (Grant ID 110221N) and the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreements No 810182 – SCOPE ERC Synergy project and No. 101081162 — “PREPARE” ERC Proof of Concept project). We also thank I. Tsonev, P. Heirman, F. Girard-Sahun and G. Trenchev for the interesting discussions and practical help with the experiments, as well as J. Creel for his ideas on the inserted anode designs.			Approved	Most recent IF: 7.7; 2023 IF: 4.292
	Call Number	PLASMANT @ plasmant @c:irua:197044			Serial	8799
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	Author	Delabie, A.; Sioncke, S.; Rip, J.; Van Elshocht, S.; Pourtois, G.; Mueller, M.; Beckhoff, B.; Pierloot, K.
	Title	Reaction mechanisms for atomic layer deposition of aluminum oxide on semiconductor substrates			Type	A1 Journal article
	Year	2012	Publication	Journal of vacuum science and technology: A: vacuum surfaces and films	Abbreviated Journal	J Vac Sci Technol A
	Volume	30	Issue	1	Pages	01a127-01a127,10
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this work, we have studied the TMA/H(2)O (TMA Al(CH(3))(3)) atomic layer deposition (ALD) of Al(2)O(3) on hydroxyl (OH) and thiol (SH) terminated semiconductor substrates. Total reflection x-ray fluorescence reveals a complex growth-per-cycle evolution during the early ALD reaction cycles. OH and SH terminated surfaces demonstrate growth inhibition from the second reaction cycle on. Theoretical calculations, based on density functional theory, are performed on cluster models to investigate the first TMA/H(2)O reaction cycle. Based on the theoretical results, we discuss possible mechanisms for the growth inhibition from the second reaction cycle on. In addition, our calculations show that AlCH(3) groups are hydrolyzed by a H(2)O molecule adsorbed on a neighboring Al atom, independent of the type of backbonds (Si-O, Ge-O, or Ge-S) of AlCH(3). The coordination of Al remains four-fold after the first TMA/H(2)O reaction cycle. (C) 2012 American Vacuum Society. [DOI: 10.1116/1.3664090]
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000298992800027	Publication Date	2011-12-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0734-2101;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.374	Times cited	41	Open Access
	Notes				Approved	Most recent IF: 1.374; 2012 IF: 1.432
	Call Number	UA @ lucian @ c:irua:96253			Serial	2818
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	Author	Vandenbroucke, A.M.; Aerts, R.; Van Gaens, W.; De Geyter, N.; Leys, C.; Morent, R.; Bogaerts, A.
	Title	Modeling and experimental study of trichloroethylene abatement with a negative direct current corona discharge			Type	A1 Journal article
	Year	2015	Publication	Plasma chemistry and plasma processing	Abbreviated Journal	Plasma Chem Plasma P
	Volume	35	Issue	35	Pages	217-230
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this work, we study the abatement of dilute trichloroethylene (TCE) in air with a negative direct current corona discharge. A numerical model is used to theoretically investigate the underlying plasma chemistry for the removal of TCE, and a reaction pathway for the abatement of TCE is proposed. The Cl atom, mainly produced by dissociation of COCl, is one of the controlling species in the TCE destruction chemistry and contributes to the production of chlorine containing by-products. The effect of humidity on the removal efficiency is studied and a good agreement is found between experiments and the model for both dry (5 % relative humidity (RH)) and humid air (50 % RH). An increase of the relative humidity from 5 % to 50 % has a negative effect on the removal efficiency, decreasing by ±15 % in humid air. The main loss reactions for TCE are with ClO·, O· and CHCl2. Finally, the by-products and energy cost of TCE abatement are discussed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York	Editor
	Language		Wos	000347285800014	Publication Date	2014-09-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0272-4324;1572-8986;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.355	Times cited	9	Open Access
	Notes				Approved	Most recent IF: 2.355; 2015 IF: 2.056
	Call Number	c:irua:118882			Serial	2108
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	Author	Vertongen, R.; Trenchev, G.; Van Loenhout, R.; Bogaerts, A.
	Title	Enhancing CO2 conversion with plasma reactors in series and O2 removal			Type	A1 Journal article
	Year	2022	Publication	Journal Of Co2 Utilization	Abbreviated Journal	J Co2 Util
	Volume	66	Issue		Pages	102252
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this work, we take a crucial step towards the industrial readiness of plasma-based CO2 conversion. We present a stepwise method to study plasma reactors in series as a first approach to a recycle flow. By means of this procedure, the CO2 conversion is enhanced by a factor of 3, demonstrating that a single-pass plasma treatment performs far below the optimal capacity of the reactor. Furthermore, we explore the effect of O2 in the mixture with our flexible procedure. Addition of O2 in the mixture has a clear detrimental effect on the conversion, in agreement with other experiments in atmospheric pressure plasmas. O2 removal is however highly beneficial, demonstrating a conversion per pass that is 1.6 times higher than the standard procedure. Indeed, extracting one of the products prevents recombination reactions. Based on these insights, we discuss opportunities for further improvements, especially in the field of specialised separation techniques.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000872550900003	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2212-9820	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.7	Times cited		Open Access	OpenAccess
	Notes	We acknowledge financial support from the Fund for Scientific Research (FWO) Flanders (Grant ID 110221 N), the Flemish Agency for Innovation and Entrepreneurship (VLAIO) (Grant ID HBC.2021.0251), and the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No 810182 – SCOPE ERC Synergy project). We also thank L. Hollevoet, K. Rouwenhorst, F. Girard-Sahun, B. Wanten and I. Tsonev for the interesting discussions and practical help with the experiments.			Approved	Most recent IF: 7.7
	Call Number	PLASMANT @ plasmant @c:irua:191467			Serial	7111
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	Author	Jafarzadeh, A.; Bal, K.M.; Bogaerts, A.; Neyts, E.C.
	Title	Activation of CO₂on Copper Surfaces: The Synergy between Electric Field, Surface Morphology, and Excess Electrons			Type	A1 Journal article
	Year	2020	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
	Volume	124	Issue	12	Pages	6747-6755
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this work, we use density functional theory calculations to study the combined eﬀect of external electric ﬁelds, surface morphology, and surface charge on CO2 activation over Cu(111), Cu(211), Cu(110), and Cu(001) surfaces. We observe that the binding energy of the CO2 molecule on Cu surfaces increases signiﬁcantly upon increasing the applied electric ﬁeld strength. In addition, rougher surfaces respond more eﬀectively to the presence of the external electric ﬁeld toward facilitating the formation of a carbonate-like CO2 structure and the transformation of the most stable adsorption mode from physisorption to chemisorption. The presence of surface charges further strengthens the electric ﬁeld eﬀect and consequently causes an improved bending of the CO2 molecule and C−O bond length elongation. On the other hand, a net charge in the absence of an externally applied electric ﬁeld shows only a marginal eﬀect on CO2 binding. The chemisorbed CO2 is more stable and further activated when the eﬀects of an external electric ﬁeld, rough surface, and surface charge are combined. These results can help to elucidate the underlying factors that control CO2 activation in heterogeneous and plasma catalysis, as well as in electrochemical processes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000526396900030	Publication Date	2020-03-26
	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
	Notes	Bijzonder Onderzoeksfonds, 32249 ; The ﬁnancial support from the TOP research project of the Research Fund of the University of Antwerp (grant ID: 32249) is highly acknowledged by the authors. The computational resources used in this study were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Governmentdepartment EWI.			Approved	Most recent IF: 3.7; 2020 IF: 4.536
	Call Number	PLASMANT @ plasmant @c:irua:168606			Serial	6361
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	Author	Liu, Y.-X.; Zhang, Y.-R.; Bogaerts, A.; Wang, Y.-N.
	Title	Electromagnetic effects in high-frequency large-area capacitive discharges : a review			Type	A1 Journal article
	Year	2015	Publication	Journal of vacuum science and technology: A: vacuum surfaces and films	Abbreviated Journal	J Vac Sci Technol A
	Volume	33	Issue	33	Pages	020801
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In traditional capacitively coupled plasmas, the discharge can be described by an electrostatic model, in which the Poisson equation is employed to determine the electrostatic electric field. However, current plasma reactors are much larger and driven at a much higher frequency. If the excitation wavelength k in the plasma becomes comparable to the electrode radius, and the plasma skin depth d becomes comparable to the electrode spacing, the electromagnetic (EM) effects will become significant and compromise the plasma uniformity. In this regime, capacitive discharges have to be described by an EM model, i.e., the full set of Maxwells equations should be solved to address the EM effects. This paper gives an overview of the theory, simulation and experiments that have recently been carried out to understand these effects, which cause major uniformity problems in plasma processing for microelectronics and flat panel display industries. Furthermore, some methods for improving the plasma uniformity are also described and compared.
	Address
	Corporate Author				Thesis
	Publisher	A v s amer inst physics	Place of Publication	Melville	Editor
	Language		Wos	000355739500007	Publication Date	2015-02-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0734-2101;1520-8559;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.374	Times cited	10	Open Access
	Notes				Approved	Most recent IF: 1.374; 2015 IF: 2.322
	Call Number	c:irua:123541			Serial	903
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	Author	Biscop,; Lin,; Boxem,; Loenhout,; Backer,; Deben,; Dewilde,; Smits,; Bogaerts,
	Title	Influence of Cell Type and Culture Medium on Determining Cancer Selectivity of Cold Atmospheric Plasma Treatment			Type	A1 Journal article
	Year	2019	Publication	Cancers	Abbreviated Journal	Cancers
	Volume	11	Issue	9	Pages	1287
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE)
	Abstract	Increasing the selectivity of cancer treatments is attractive, as it has the potential to reduce side-effects of therapy. Cold atmospheric plasma (CAP) is a novel cancer treatment that disrupts the intracellular oxidative balance. Several reports claim CAP treatment to be selective, but retrospective analysis of these studies revealed discrepancies in several biological factors and culturing methods. Before CAP can be conclusively stated as a selective cancer treatment, the importance of these factors must be investigated. In this study, we evaluated the influence of the cell type, cancer type, and cell culture medium on direct and indirect CAP treatment. Comparison of cancerous cells with their non-cancerous counterparts was performed under standardized conditions to determine selectivity of treatment. Analysis of seven human cell lines (cancerous: A549, U87, A375, and Malme-3M; non-cancerous: BEAS-2B, HA, and HEMa) and five different cell culture media (DMEM, RPMI1640, AM, BEGM, and DCBM) revealed that the tested parameters strongly influence indirect CAP treatment, while direct treatment was less affected. Taken together, the results of our study demonstrate that cell type, cancer type, and culturing medium must be taken into account before selectivity of CAP treatment can be claimed and overlooking these parameters can easily result in inaccurate conclusions of selectivity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000489719000072	Publication Date	2019-09-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2072-6694	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	9	Open Access
	Notes	the Research Foundation Flanders, 12S9218N – ; Universiteit Antwerpen, – ;			Approved	Most recent IF: NA
	Call Number	PLASMANT @ plasmant @c:irua:162097			Serial	5360
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	Author	Hollevoet, L.; Vervloessem, E.; Gorbanev, Y.; Nikiforov, A.; De Geyter, N.; Bogaerts, A.; Martens, J.A.
	Title	Energy‐Efficient Small‐Scale Ammonia Synthesis Process with Plasma‐enabled Nitrogen Oxidation and Catalytic Reduction of Adsorbed NO_x			Type	A1 Journal article
	Year	2022	Publication	Chemsuschem	Abbreviated Journal	Chemsuschem
	Volume		Issue		Pages
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Industrial ammonia production without CO2 emission and with low energy consumption is one of the technological grand challenges of this age. Current Haber-Bosch ammonia mass production processes work with a thermally activated iron catalyst needing high pressure. The need for large volumes of hydrogen gas and the continuous operation mode render electrification of Haber-Bosch plants difficult to achieve. Electrochemical solutions at low pressure and temperature are faced with the problematic inertness of the nitrogen molecule on electrodes. Direct reduction of N2 to ammonia is only possible with very reactive chemicals such as lithium metal, the regeneration of which is energy intensive. Here, the attractiveness of an oxidative route for N2 activation was presented. N2 conversion to NOx in a plasma reactor followed by reduction with H2 on a heterogeneous catalyst at low pressure could be an energy-efficient option for small-scale distributed ammonia production with renewable electricity and without intrinsic CO2 footprint.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000772893400001	Publication Date	2022-03-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1864-5631	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.4	Times cited		Open Access	OpenAccess
	Notes	Vlaamse regering, HBC.2019.0108 ; Vlaamse regering; KU Leuven, C3/20/067 ; We gratefully acknowledge financial support by the Flemish Government through the Moonshot cSBO project P2C (HBC.2019.0108). J.A.M. and A.B. acknowledge the Flemish Government for long-term structural funding (Methusalem). J.A.M. © 2022 Wiley-VCH GmbH			Approved	Most recent IF: 8.4
	Call Number	PLASMANT @ plasmant @c:irua:187251			Serial	7054
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	Author	Yi, Y.; Wang, X.; Jafarzadeh, A.; Wang, L.; Liu, P.; He, B.; Yan, J.; Zhang, R.; Zhang, H.; Liu, X.; Guo, H.; Neyts, E.C.; Bogaerts, A.
	Title	Plasma-Catalytic Ammonia Reforming of Methane over Cu-Based Catalysts for the Production of HCN and H₂at Reduced Temperature			Type	A1 Journal article
	Year	2021	Publication	Acs Catalysis	Abbreviated Journal	Acs Catal
	Volume	11	Issue	3	Pages	1765-1773
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Industrial production of HCN from NH3 and CH4 not only uses precious Pt or Pt−Rh catalysts but also requires extremely high temperatures (∼1600 K). From an energetic, operational, and safety perspective, a drastic decrease in temperature is highly desirable. Here, we report ammonia reforming of methane for the production of HCN and H2 at 673 K by the combination of CH4/NH3 plasma and a supported Cu/silicalite-1 catalyst. 30% CH4 conversion has been achieved with 79% HCN selectivity. Catalyst characterization and plasma diagnostics reveal that the excellent reaction performance is attributed to metallic Cu active sites. In addition, we propose a possible reaction pathway, viz. E-R reactions with N, NH, NH2, and CH radicals produced in the plasma, for the production of HCN, based on density functional theory calculations. Importantly, the Cu/silicalite-1 catalyst costs less than 5% of the commercial Pt mesh catalyst.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000618540300057	Publication Date	2021-02-05
	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	10.614	Times cited		Open Access	OpenAccess
	Notes	Universiteit Antwerpen, 32249 ; China Postdoctoral Science Foundation, 2015M580220 2016T90217 ; PetroChina Innovation Foundation, 2018D-5007-0501 ; National Natural Science Foundation of China, 21503032 ; We acknowledge ﬁnancial support from the National Natural Science Foundation of China [21503032], the China Postdoctoral Science Foundation [grant numbers 2015M580220 and 2016T90217, 2016], the PetroChina Innovation Foundation [2018D-5007-0501], and the TOP research project of the Research Fund of the University of Antwerp [grant ID 32249].			Approved	Most recent IF: 10.614
	Call Number	PLASMANT @ plasmant @c:irua:175880			Serial	6675
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	Author	Ramakers, M.; Heijkers, S.; Tytgat, T.; Lenaerts, S.; Bogaerts, A.
	Title	Combining CO2 conversion and N2 fixation in a gliding arc plasmatron			Type	A1 Journal article
	Year	2019	Publication	Journal of CO2 utilization	Abbreviated Journal	J Co2 Util
	Volume	33	Issue		Pages	121-130
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Industry needs a ﬂexible and eﬃcient technology to convert CO2 into useful products, which ﬁts in the Carbon Capture and Utilization (CCU) philosophy. Plasma technology is intensively being investigated for this purpose. A promising candidate is the gliding arc plasmatron (GAP). Waste streams of CO2 are often not pure and contain N2 as important impurity. Therefore, in this paper we provide a detailed experimental and computational study of the combined CO2 and N2 conversion in a GAP. Is it possible to take advantage of the presence of N2 in the mixture and to combine CO2 conversion with N2 ﬁxation? Our experiments and simulations reveal that N2 actively contributes to the process of CO2 conversion, through its vibrational levels. In addition, NO and NO2 are formed, with concentrations around 7000 ppm, which is slightly too low for valorization, but by improving the reactor design it must be possible to further increase their concentrations. Other NO-based molecules, in particular the strong greenhouse gas N2O, are not formed in the GAP, which is an important result. We also compare our results with those obtained in other plasma reactors to clarify the diﬀerences in underlying plasma processes, and to demonstrate the superiority of the GAP.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000487274100013	Publication Date	2019-05-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2212-9820	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.292	Times cited	3	Open Access	Not_Open_Access: Available from 23.05.2021
	Notes	Fund for Scientific Research Flanders, G.0383.16N ; Excellence of Science program of the Fund for Scientific Research, G0F9618N ; Hercules Foundation, the Flemish Government; UAntwerpen; We acknowledge ﬁnancial support from the Fund for Scientiﬁc Research Flanders (FWO; Grant no. G.0383.16N) and the Excellence of Science program of the Fund for Scientiﬁc Research (FWO-FNRS; Grant no. G0F9618N; EOS ID: 30505023). 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. Finally, we also want to thank Dr. Ramses Snoeckx for the very interesting discussions, and A. Fridman and A. Rabinovich for developing the GAP.			Approved	Most recent IF: 4.292
	Call Number	PLASMANT @ plasmant @UA @ admin @ c:irua:159984			Serial	5173
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	Author	Oliveira, M.C.; Cordeiro, R.M.; Bogaerts, A.
	Title	Effect of lipid oxidation on the channel properties of Cx26 hemichannels : a molecular dynamics study			Type	A1 Journal article
	Year	2023	Publication	Archives of biochemistry and biophysics	Abbreviated Journal
	Volume	746	Issue		Pages	109741-12
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Intercellular communication plays a crucial role in cancer, as well as other diseases, such as inflammation, tissue degeneration, and neurological disorders. One of the proteins responsible for this, are connexins (Cxs), which come together to form a hemichannel. When two hemichannels of opposite cells interact with each other, they form a gap junction (GJ) channel, connecting the intracellular space of these cells. They allow the passage of ions, reactive oxygen and nitrogen species (RONS), and signaling molecules from the interior of one cell to another cell, thus playing an essential role in cell growth, differentiation, and homeostasis. The importance of GJs for disease induction and therapy development is becoming more appreciated, especially in the context of oncology. Studies have shown that one of the mechanisms to control the formation and disruption of GJs is mediated by lipid oxidation pathways, but the underlying mechanisms are not well understood. In this study, we performed atomistic molecular dynamics simulations to evaluate how lipid oxidation influences the channel properties of Cx26 hemichannels, such as channel gating and permeability. Our results demonstrate that the Cx26 hemichannel is more compact in the presence of oxidized lipids, decreasing its pore diameter at the extracellular side and increasing it at the amino terminus domains, respectively. The permeability of the Cx26 hemichannel for water and RONS molecules is higher in the presence of oxidized lipids. The latter may facilitate the intracellular accumulation of RONS, possibly increasing oxidative stress in cells. A better understanding of this process will help to enhance the efficacy of oxidative stress-based cancer treatments.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001079100300001	Publication Date	2023-09-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-9861; 1096-0384	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:200282			Serial	9028
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	Author	Neyts, E.C.; Bogaerts, A.
	Title	Ion irradiation for improved graphene network formation in carbon nanotube growth			Type	A1 Journal article
	Year	2014	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	77	Issue		Pages	790-795
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Ion irradiation of carbon nanotubes very often leads to defect formation. However, we have recently shown that Ar ion irradiation in a limited energy window of 1025 eV may enhance the initial cap nucleation process, when the carbon network is in contact with the metal nanocatalyst. Here, we employ reactive molecular dynamics simulations to demonstrate that ion irradiation in a higher energy window of 1035 eV may also heal network defects after the nucleation stage through a non-metal-mediated mechanism, when the carbon network is no longer in contact with the metal nanocatalyst. The results demonstrate the possibility of beneficially utilizing ions in e.g. plasma-enhanced chemical vapour deposition of carbon nanotubes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000340689400083	Publication Date	2014-06-11
	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	7	Open Access
	Notes				Approved	Most recent IF: 6.337; 2014 IF: 6.196
	Call Number	UA @ lucian @ c:irua:118062			Serial	1745
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