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	Author	Bogaerts, A.; Aghaei, M.
	Title	What modeling reveals about the properties of an inductively coupled plasma			Type	A1 Journal article
	Year	2016	Publication	Spectroscopy	Abbreviated Journal	Spectroscopy-Us
	Volume	31	Issue	1	Pages	52-59
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	To get better performance from inductively coupled plasma (ICP)-based methods, it is informative to study the properties of the ICP under different conditions. Annemie Bogaerts and Maryam Aghaei at the University of Antwerp, Belgium, are using computational modeling to examine how various properties of the ICP, such as gas flow path lines and velocity, temperature changes, and ionization effects, are affected by numerous factors, such as the gas flow rates of injector and auxiliary gas, applied power, and even the very presence of a mass spectrometry (MS) sampler. They have also applied their models to study particle transport through the ICP. Using their developed model, it is now possible to predict optimum conditions for specific analyses. Bogaerts and Aghaei spoke to us about this work.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Springfield, Or.	Editor
	Language		Wos		Publication Date
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0887-6703	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	0.466	Times cited		Open Access
	Notes				Approved	Most recent IF: 0.466
	Call Number	UA @ lucian @ c:irua:131601			Serial	4278
Permanent link to this record



	Author	Bogaerts, A.
	Title	Glow discharge optical spectroscopy and mass spectrometry			Type	A1 Journal article
	Year	2016	Publication		Abbreviated Journal
	Volume		Issue		Pages
	Keywords	A1 Journal article; PLASMANT
	Abstract	Atomic Spectroscopy Optical (atomic absorption spectroscopy, AAS; atomic emission spectroscopy, AES; atomic fluorescence spectroscopy, AFS; and optogalvanic spectroscopy) and mass spectrometric (magnetic sector, quadrupole mass analyzer, QMA; quadrupole ion trap, QIT; Fourier transform ion cyclotron resonance, FTICR; and time-of-flight, TOF) instrumentation are well suited for coupling to the glow discharge (GD). The GD is a relatively simple device. A potential gradient (500–1500 V) is applied between an anode and a cathode. In most cases, the sample is also the cathode. A noble gas (mostly Ar) is introduced into the discharge region before power initiation. When a potential is applied, electrons are accelerated toward the anode. As these electrons accelerate, they collide with gas atoms. A fraction of these collisions are of sufficient energy to remove an electron from a support gas atom, forming an ion. These ions are, in turn, accelerated toward the cathode. These ions impinge on the surface of the cathode, sputtering sample atoms from the surface. Sputtered atoms that do not redeposit on the surface diffuse into the excitation/ionization regions of the plasma where they can undergo excitation and/or ionization via a number of collisional processes, and the photons or ions created in this way can be detected with optical emission spectroscopy or mass spectrometry. GD sources offer a number of distinct advantages that make them well suited for specific types of analyses. These sources afford direct analysis of solid samples, thus minimizing the sample preparation required for analysis. The nature of the plasma also provides mutually exclusive atomization and excitation processes that help to minimize the matrix effects that plague so many other elemental techniques. In recent years, there is also increasing interest for using GD sources for liquid and gas analyses. In this article, first, the principles of operation of the GD plasma are reviewed, with an emphasis on how those principles relate to optical spectroscopy and mass spectrometry. Basic applications of the GD techniques are considered next. These include bulk analysis, surface analysis, and the analysis of solution and gaseous samples. The requirements necessary to obtain optical information are addressed following the analytical applications. This article focuses on the instrumentation needed to make optical measurements using the GD as an atomization/excitation source. Finally, mass spectrometric instrumentation and interfaces are addressed as they pertain to the use of a GD plasma as an ion source. GD sources provide analytically useful gas-phase species from solid samples. These sources can be interfaced with a variety of spectroscopic and spectrometric instruments for both quantitative and qualitative analyses.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2006-09-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	PLASMANT @ plasmant @			Serial	4282
Permanent link to this record



	Author	Bogaerts, A.; Khosravian, N.; Van der Paal, J.; Verlackt, C.C.W.; Yusupov, M.; Kamaraj, B.; Neyts, E.C.
	Title	Multi-level molecular modelling for plasma medicine			Type	A1 Journal article
	Year	2016	Publication	Journal Of Physics D-Applied Physics	Abbreviated Journal	J Phys D Appl Phys
	Volume	49	Issue	5	Pages	054002-54019
	Keywords	A1 Journal article; Plasma, laser ablation and surface modeling – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos		Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-3727	ISBN		Additional Links	UA library record
	Impact Factor	2.588	Times cited		Open Access
	Notes				Approved	Most recent IF: 2.588
	Call Number	UA @ lucian @ c:irua:129798			Serial	4467
Permanent link to this record



	Author	Belov, I.; Paulussen, S.; Bogaerts, A.
	Title	Analysis and comparison of the co2 and co dielectric barrier discharge solid products			Type	P1 Proceeding
	Year	2016	Publication	Hakone Xv: International Symposium On High Pressure Low Temperature Plasma Chemistry: With Joint Cost Td1208 Workshop: Non-equilibrium Plasmas With Liquids For Water And Surface Treatment	Abbreviated Journal
	Volume		Issue		Pages
	Keywords	P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The CO and CO2 Dielectric Barrier Discharges (DBD) and their solid products were analyzed keeping similar energy input regimes. Gas chromatography analysis revealed the presence of CO2, CO and O-2 mixture in the exhaust of the CO2 DBD, while no O-2 was found when CO was used as a feed gas. It was shown that the C-2 Swan lines observed with optical emission spectroscopy were distinct in the CO plasma while they were not observed in the CO2 emission spectrum. Also the solid products of the plasmas exhibited remarkable differences. Nanoparticles with a diameter between10 and 300 nm, composed of Fe, O and C (Fe: O: C similar to 13: 50: 30) were produced by the CO2 DBD, while microscopic dendrite-like carbon structure (C: O similar to 73: 27) were formed in the CO plasma. The growth rate in the CO2 and CO DBDs was evaluated to be on the level of 0.15 mg/min and 15 mg/min, respectively. The difference of the CO and CO2 discharges and their products might be attributed to the oxygen content in the latter (6.4 mol.% O-2 in the exhaust) and subsequent etching of the carbonaceous film.
	Address
	Corporate Author				Thesis
	Publisher	Masarykova univ	Place of Publication	Brno	Editor
	Language		Wos		Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	978-80-210-8318-9	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:141554			Serial	4516
Permanent link to this record



	Author	Bogaerts, A.; Snoeckx, R.; Berthelot, A.; Heijkers, S.; Wang, W.; Sun, S.; Van Laer, K.; Ramakers, M.; Michielsen, I.; Uytdenhouwen, Y.; Meynen, V.; Cool, P.
	Title	Plasma based co2 conversion: a combined modeling and experimental study			Type	P1 Proceeding
	Year	2016	Publication	Hakone Xv: International Symposium On High Pressure Low Temperature Plasma Chemistry: With Joint Cost Td1208 Workshop: Non-equilibrium Plasmas With Liquids For Water And Surface Treatment	Abbreviated Journal
	Volume		Issue		Pages
	Keywords	P1 Proceeding; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In recent years there is increased interest in plasma-based CO2 conversion. Several plasma setups are being investigated for this purpose, but the most commonly used ones are a dielectric barrier discharge (DBD), a microwave (MW) plasma and a gliding arc (GA) reactor. In this proceedings paper, we will show results from our experiments in a (packed bed) DBD reactor and in a vortex-flow GA reactor, as well as from our model calculations for the detailed plasma chemistry in a DBD, MW and GA, for pure CO2 as well as mixtures of CO2 with N-2, CH4 and H2O.
	Address
	Corporate Author				Thesis
	Publisher	Masarykova univ	Place of Publication	Brno	Editor
	Language		Wos		Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	978-80-210-8318-9	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:141553			Serial	4526
Permanent link to this record



	Author	Wang, W.; Patil, B.; Heijkers, S.; Hessel, V.; Bogaerts, A.
	Title	Nitrogen Fixation by Gliding Arc Plasma: Better Insight by Chemical Kinetics Modelling			Type	A1 Journal Article
	Year	2017	Publication	Chemsuschem	Abbreviated Journal	Chemsuschem
	Volume	10	Issue	10	Pages	2110-2110
	Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	The conversion of atmospheric nitrogen into valuable compounds, that is, so-called nitrogen fixation, is gaining increased interest, owing to the essential role in the nitrogen cycle of the biosphere. Plasma technology, and more specifically gliding arc plasma, has great potential in this area, but little is known about the underlying mechanisms. Therefore, we developed a detailed chemical kinetics model for a pulsed-power gliding-arc reactor operating at atmospheric pressure for nitrogen oxide synthesis. Experiments are performed to validate the model and reasonable agreement is reached between the calculated and measured NO and NO2 yields and the corresponding energy efficiency for NOx formation for different N2/O2 ratios, indicating that the model can provide a realistic picture of the plasma chemistry. Therefore, we can use the model to investigate the reaction pathways for the formation and loss of NOx. The results indicate that vibrational excitation of N2 in the gliding arc contributes significantly to activating the N2 molecules, and leads to an energy efficient way of NOx production, compared to the thermal process. Based on the underlying chemistry, the model allows us to propose solutions on how to further improve the NOx formation by gliding arc technology. Although the energy efficiency of the gliding-arc-based nitrogen fixation process at the present stage is not comparable to the world-scale Haber–Bosch process, we believe our study helps us to come up with more realistic scenarios of entering a cutting-edge innovation in new business cases for the decentralised production of fertilisers for agriculture, in which lowtemperature plasma technology might play an important role.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2017-05-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1864-5631	ISBN		Additional Links
	Impact Factor	7.226	Times cited		Open Access	Not_Open_Access
	Notes	This research was supported by the European Marie Skłodowska- Curie Individual Fellowship “GlidArc” within Horizon 2020 (Grant No.657304), by the FWO project (grant G.0383.16 N) and by the EU project MAPSYN: Microwave, Acoustic and Plasma assisted SYNthesis, under the grant agreement no. CP-IP 309376 of the European Community’s Seventh Framework Program. The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen.			Approved	Most recent IF: 7.226
	Call Number	PLASMANT @ plasmant @			Serial	4573
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	Author	Rouwenhorst, K.H.R.; Jardali, F.; Bogaerts, A.; Lefferts, L.
	Title	Correction: From the Birkeland–Eyde process towards energy-efficient plasma-based NO_Xsynthesis: a techno-economic analysis			Type	A1 Journal Article
	Year	2023	Publication	Energy & Environmental Science	Abbreviated Journal	Energy Environ. Sci.
	Volume	16	Issue	12	Pages	6170-6173
	Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	Correction for ‘From the Birkeland–Eyde process towards energy-efficient plasma-based NO<sub><italic>X</italic></sub>synthesis: a techno-economic analysis’ by Kevin H. R. Rouwenhorst<italic>et al.</italic>,<italic>Energy Environ. Sci.</italic>, 2021,<bold>14</bold>, 2520–2534, https://doi.org/10.1039/D0EE03763J.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2023-11-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1754-5692	ISBN		Additional Links
	Impact Factor	32.5	Times cited		Open Access
	Notes	H2020 European Research Council; Horizon 2020, 810182 ; Ministerie van Economische Zaken en Klimaat;			Approved	Most recent IF: 32.5; 2023 IF: 29.518
	Call Number	PLASMANT @ plasmant @			Serial	8980
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	Author	Gorbanev, Y.; Fedirchyk, I.; Bogaerts, A.
	Title	Plasma catalysis in ammonia production and decomposition: Use it, or lose it?			Type	A1 Journal Article
	Year	2024	Publication	Current Opinion in Green and Sustainable Chemistry	Abbreviated Journal	Current Opinion in Green and Sustainable Chemistry
	Volume	47	Issue		Pages	100916
	Keywords	A1 Journal Article; Plasma Nitrogen fixation Ammonia Plasma catalysis Production and decomposition; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	The combination of plasma with catalysis for the synthesis and decomposition of NH3 is an attractive route to the production of carbon-neutral fertiliser and energy carriers and its conversion into H2. Recent years have seen fast developments in the field of plasma-catalytic NH3 life cycle. This work summarises the most recent advances in plasma-catalytic and related NH3-focussed processes, identifies some of the most important discoveries, and addresses plausible strategies for future developments in plasma-based NH3 technology.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2024-03-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2452-2236	ISBN		Additional Links
	Impact Factor	9.3	Times cited		Open Access
	Notes	The work was supported by the Fund for Scientific Research (FWO) Flanders Bioeconomy project (grant G0G2322N) funded by the European Union-NextGe- nerationEU, the HyPACT project funded by the Belgian Energy Transition Fund, and the MSCA4Ukraine project 1233629 funded by the European Union.			Approved	Most recent IF: 9.3; 2024 IF: NA
	Call Number	PLASMANT @ plasmant @			Serial	9117
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	Author	Cai, Y.; Mei, D.; Chen, Y.; Bogaerts, A.; Tu, X.
	Title	Machine learning-driven optimization of plasma-catalytic dry reforming of methane			Type	A1 Journal Article
	Year	2024	Publication	Journal of Energy Chemistry	Abbreviated Journal	Journal of Energy Chemistry
	Volume	96	Issue		Pages	153-163
	Keywords	A1 Journal Article; Plasma catalysis Machine learning Process optimization Dry reforming of methane Syngas production; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	This study investigates the dry reformation of methane (DRM) over Ni/Al2O3 catalysts in a dielectric barrier discharge (DBD) non-thermal plasma reactor. A novel hybrid machine learning (ML) model is developed to optimize the plasma-catalytic DRM reaction with limited experimental data. To address the non-linear and complex nature of the plasma-catalytic DRM process, the hybrid ML model integrates three well-established algorithms: regression trees, support vector regression, and artificial neural networks. A genetic algorithm (GA) is then used to optimize the hyperparameters of each algorithm within the hybrid ML model. The ML model achieved excellent agreement with the experimental data, demonstrating its efficacy in accurately predicting and optimizing the DRM process. The model was subsequently used to investigate the impact of various operating parameters on the plasma-catalytic DRM performance. We found that the optimal discharge power (20 W), CO2/CH4 molar ratio (1.5), and Ni loading (7.8 wt%) resulted in the maximum energy yield at a total flow rate of 51 mL/min. Furthermore, we investigated the relative significance of each operating parameter on the performance of the plasmacatalytic DRM process. The results show that the total flow rate had the greatest influence on the conversion, with a significance exceeding 35% for each output, while the Ni loading had the least impact on the overall reaction performance. This hybrid model demonstrates a remarkable ability to extract valuable insights from limited datasets, enabling the development and optimization of more efficient and selective plasma-catalytic chemical processes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2024-04-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2095-4956	ISBN		Additional Links
	Impact Factor	13.1	Times cited		Open Access
	Notes	This project received funding from the European Union’s Hori- zon 2020 research and innovation program under the Marie Sklodowska-Curie grant agreement No. 813393.			Approved	Most recent IF: 13.1; 2024 IF: 2.594
	Call Number	PLASMANT @ plasmant @			Serial	9124
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	Author	Xu, W.; Buelens, L.C.; Galvita, V.V.; Bogaerts, A.; Meynen, V.
	Title	Improving the performance of gliding arc plasma-catalytic dry reforming via a new post-plasma tubular catalyst bed			Type	A1 Journal Article
	Year	2024	Publication	Journal of CO2 Utilization	Abbreviated Journal	Journal of CO2 Utilization
	Volume	83	Issue		Pages	102820
	Keywords	A1 Journal Article; Dry reforming Gliding arc plasma Plasma catalytic DRM Ni-based mixed oxide Post-plasma catalysis; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	A combination of a gliding arc plasmatron (GAP) reactor and a newly designed tubular catalyst bed (N-bed) was applied to investigate the post-plasma catalytic (PPC) effect for dry reforming of methane (DRM). As comparison, a traditional plasma catalyst bed (T-bed) was also utilized. The post-plasma catalytic effect of a Ni-based mixed oxide (Ni/MO) catalyst with a thermal catalytic performance of 77% CO2 and 86% CH4 conversion at 700 ℃ was studied. Although applying the T-bed had little effect on plasma based CO2 and CH4 conversion, an increase in selectivity to H2 was obtained with a maximum value of 89% at a distance of 2 cm. However, even when only α-Al2O3 packing material was used in the N-bed configuration, compared to the plasma alone and the T-bed, an increase of the CO2 and CH4 conversion from 53% and 53% to 69% and 69% to 83% was achieved. Addition of the Ni/MO catalyst further enhanced the DRM reaction, resulting in conversions of 79% for CO2 and 91% for CH4. Hence, although no insulation nor external heating was applied to the N-bed post plasma, it provides a slightly better conversion than the thermal catalytic performance with the same catalyst, while being fully electrically driven. In addition, an enhanced CO selectivity to 96% was obtained and the energy cost was reduced from ~ 6 kJ/L (plasma alone) to 4.3 kJ/L. To our knowledge, it is the first time that a post-plasma catalytic system achieves this excellent catalytic performance for DRM without extra external heating or insulation.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2024-05-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2212-9820	ISBN		Additional Links
	Impact Factor	7.7	Times cited		Open Access
	Notes	Wencong Xu, Vladimir V. Galvita, Annemie Bogaerts, and Vera Meynen would like to acknowledge the VLAIO Catalisti Moonshot project D2M and the VLAIO Catalisti transition project CO2PERATE (HBC.2017.0692). Lukas C. Buelens acknowledges financial support from the Fund for Scientific Research Flanders (FWO Flanders) through a postdoctoral fellowship grant 12E5623N. Vladimir V. Galvita also acknowledges a personal grant from the Research Fund of Ghent University (BOF; 01N16319).			Approved	Most recent IF: 7.7; 2024 IF: 4.292
	Call Number	PLASMANT @ plasmant @			Serial	9131
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	Author	Maerivoet, S.; Tsonev, I.; Slaets, J.; Reniers, F.; Bogaerts, A.
	Title	Coupled multi-dimensional modelling of warm plasmas: Application and validation for an atmospheric pressure glow discharge in CO2/CH4/O2			Type	A1 Journal Article
	Year	2024	Publication	Chemical Engineering Journal	Abbreviated Journal	Chemical Engineering Journal
	Volume	492	Issue		Pages	152006
	Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	To support experimental research into gas conversion by warm plasmas, models should be developed to explain the experimental observations. These models need to describe all physical and chemical plasma properties in a coupled way. In this paper, we present a modelling approach to solve the complete set of assumed relevant equations, including gas flow, heat balance and species transport, coupled with a rather extensive chemistry set, consisting of 21 species, obtained by reduction of a more detailed chemistry set, consisting of 41 species. We apply this model to study the combined CO2 and CH4 conversion in the presence of O2, in a direct current atmospheric pressure glow discharge. Our model can predict the experimental trends, and can explain why higher O2 fractions result in higher CH4 conversion, namely due to the higher gas temperature, rather than just by additional chemical reactions. Indeed, our model predicts that when more O2 is added, the energy required to reach any set temperature (i.e., the enthalpy) drops, allowing the system to reach higher temperatures with similar amounts of energy. This is in turn related to the higher H2O fraction and lower H2 fraction formed in the plasma, as demonstrated by our model. Altogether, our new self-consistent model can capture the main physics and chemistry occurring in this warm plasma, which is an important step towards predictive modelling for plasma-based gas conversion.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2024-05-09
	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	This research was supported by the Excellence of Science FWO-FNRS project (FWO grant ID G0I1822N; EOS ID 40007511) 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, and grant agreement No. 101081162–PREPARE ERC Proof of Concept project). 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.			Approved	Most recent IF: 15.1; 2024 IF: 6.216
	Call Number	PLASMANT @ plasmant @			Serial	9132
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	Author	Cai, Y.; Michiels, R.; De Luca, F.; Neyts, E.; Tu, X.; Bogaerts, A.; Gerrits, N.
	Title	Improving Molecule–Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO₂Hydrogenation			Type	A1 Journal Article
	Year	2024	Publication	The Journal of Physical Chemistry C	Abbreviated Journal	J. Phys. Chem. C
	Volume	128	Issue	21	Pages	8611-8620
	Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	Density functional theory is widely used to gain insights into molecule−metal surface reaction networks, which is important for a better understanding of catalysis. However, it is well-known that generalized gradient approximation (GGA) density functionals (DFs), most often used for the study of reaction networks, struggle to correctly describe both gas-phase molecules and metal surfaces. Also, GGA DFs typically underestimate reaction barriers due to an underestimation of the selfinteraction energy. Screened hybrid GGA DFs have been shown to reduce this problem but are currently intractable for wide usage. In this work, we use a more affordable meta-GGA (mGGA) DF in combination with a nonlocal correlation DF for the first time to study and gain new insights into a catalytically important surface reaction network, namely, CO2 hydrogenation on Cu. We show that the mGGA DF used, namely, rMS-RPBEl-rVV10, outperforms typical GGA DFs by providing similar or better predictions for metals and molecules, as well as molecule−metal surface adsorption and activation energies. Hence, it is a better choice for constructing molecule−metal surface reaction networks.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2024-05-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447	ISBN		Additional Links
	Impact Factor	3.7	Times cited		Open Access
	Notes	H2020 Marie Sklodowska-Curie Actions, 813393 ; Fonds Wetenschappelijk Onderzoek, 1114921N ; H2020 European Research Council, 810182 ; Nederlandse Organisatie voor Wetenschappelijk Onderzoek, 019.202EN.012 ;			Approved	Most recent IF: 3.7; 2024 IF: 4.536
	Call Number	PLASMANT @ plasmant @			Serial	9248
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	Author	Bogaerts, A.; Gijbels, R.
	Title	Fundamental aspects and applications of glow discharge spectrometric techniques			Type	A1 Journal article
	Year	1998	Publication	Spectrochimica acta: part B : atomic spectroscopy	Abbreviated Journal	Spectrochim Acta B
	Volume	53	Issue	1	Pages	1-42
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000074078200001	Publication Date	2002-07-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0584-8547;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.241	Times cited	49	Open Access
	Notes				Approved	Most recent IF: 3.241; 1998 IF: 2.758
	Call Number	UA @ lucian @ c:irua:19612			Serial	1308
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	Author	Bogaerts, A.; Gijbels, R.
	Title	Comprehensive description of a Grimm-type glow discharge source used for optical emission spectrometry: a mathematical simulation			Type	A1 Journal article
	Year	1998	Publication	Spectrochimica acta: part B : atomic spectroscopy	Abbreviated Journal	Spectrochim Acta B
	Volume	53	Issue		Pages	437-462
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000074408300006	Publication Date	2002-07-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0584-8547;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.241	Times cited	46	Open Access
	Notes				Approved	Most recent IF: 3.241; 1998 IF: 2.758
	Call Number	UA @ lucian @ c:irua:19613			Serial	449
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	Author	Bogaerts, A.; Naylor, J.; Hatcher, M.; Jones, W.J.; Mason, R.
	Title	Influence of sticking coefficients on the behavior of sputtered atoms in an argon glow discharge: modeling and comparison with experiment			Type	A1 Journal article
	Year	1998	Publication	Journal of vacuum science and technology: A: vacuum surfaces and films	Abbreviated Journal	J Vac Sci Technol A
	Volume	16	Issue	4	Pages	2400-2410
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000074852700061	Publication Date	2002-07-27
	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	12	Open Access
	Notes				Approved	Most recent IF: 1.374; 1998 IF: 1.612
	Call Number	UA @ lucian @ c:irua:24124			Serial	1634
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	Author	Bogaerts, A.; Gijbels, R.
	Title	Comprehensive three-dimensional modeling network for a dc glow discharge plasma			Type	A1 Journal article
	Year	1998	Publication	Plasma physics reports	Abbreviated Journal	Plasma Phys Rep+
	Volume	24	Issue		Pages	573-583
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York	Editor
	Language		Wos	000075129800005	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1063-780x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	0.984	Times cited	8	Open Access
	Notes				Approved	Most recent IF: 0.984; 1998 IF: 0.444
	Call Number	UA @ lucian @ c:irua:24123			Serial	452
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	Author	Bogaerts, A.; Gijbels, R.; Vlcek, J.
	Title	Collisional-radiative model for an argon glow discharge			Type	A1 Journal article
	Year	1998	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	84	Issue		Pages	121-136
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000075258100015	Publication Date	2002-07-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	138	Open Access
	Notes				Approved	Most recent IF: 2.068; 1998 IF: 1.729
	Call Number	UA @ lucian @ c:irua:19614			Serial	387
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	Author	Bogaerts, A.; Gijbels, R.
	Title	Argon and copper optical emission spectra in a Grimm glow discharge source: mathematical simulations and comparison with experiment			Type	A1 Journal article
	Year	1998	Publication	Journal of analytical atomic spectrometry	Abbreviated Journal	J Anal Atom Spectrom
	Volume	13	Issue		Pages	721-726
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000075385700006	Publication Date	2002-07-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0267-9477;1364-5544;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.379	Times cited	25	Open Access
	Notes				Approved	Most recent IF: 3.379; 1998 IF: 3.845
	Call Number	UA @ lucian @ c:irua:24127			Serial	149
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	Author	Bogaerts, A.; Gijbels, R.
	Title	Modeling of argon direct current glow discharges and comparison with experiment: how good is the agreement?			Type	A1 Journal article
	Year	1998	Publication	Journal of analytical atomic spectrometry	Abbreviated Journal	J Anal Atom Spectrom
	Volume	13	Issue		Pages	945-953
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000076002900019	Publication Date	2002-07-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0267-9477;1364-5544;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.379	Times cited	24	Open Access
	Notes				Approved	Most recent IF: 3.379; 1998 IF: 3.845
	Call Number	UA @ lucian @ c:irua:24128			Serial	2118
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	Author	Bogaerts, A.; Gijbels, R.; Vlcek, J.
	Title	Modeling of glow discharge optical emission spectrometry: calculation of the argon atomic optical emission spectrum			Type	A1 Journal article
	Year	1998	Publication	Spectrochimica acta: part B : atomic spectroscopy	Abbreviated Journal	Spectrochim Acta B
	Volume	53	Issue		Pages	1517-1526
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000076626500003	Publication Date	2002-07-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0584-8547;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.241	Times cited	44	Open Access
	Notes				Approved	Most recent IF: 3.241; 1998 IF: 2.758
	Call Number	UA @ lucian @ c:irua:24125			Serial	2124
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	Author	Bogaerts, A.; Gijbels, R.; Carman, R.J.
	Title	Collisional-radiative model for the sputtered copper atoms and ions in a direct current argon glow discharge			Type	A1 Journal article
	Year	1998	Publication	Spectrochimica acta: part B : atomic spectroscopy	Abbreviated Journal	Spectrochim Acta B
	Volume	53	Issue		Pages	1679-1703
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000078046700005	Publication Date	2002-07-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0584-8547;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.241	Times cited	71	Open Access
	Notes				Approved	Most recent IF: 3.241; 1998 IF: 2.758
	Call Number	UA @ lucian @ c:irua:24126			Serial	388
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	Author	Hayne, M.; Jones, C.L.; Bogaerts, R.; Riva, C.; Usher, A.; Peeters, F.M.; Herlach, F.; Moshchalkov, V.V.; Henini, M.
	Title	Photoluminescence of negatively charged excitons in high magnetic fields			Type	A1 Journal article
	Year	1999	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	59	Issue		Pages	2927-2931
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000078463100064	Publication Date	2002-07-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0163-1829;1095-3795;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	86	Open Access
	Notes				Approved	Most recent IF: 3.836; 1999 IF: NA
	Call Number	UA @ lucian @ c:irua:24158			Serial	2614
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	Author	Bogaerts, A.
	Title	Comprehensive modelling network for dc glow discharges in argon			Type	A1 Journal article
	Year	1999	Publication	Plasma sources science and technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	8	Issue		Pages	210-229
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	Institute of Physics	Place of Publication	Bristol	Editor
	Language		Wos	000080660600004	Publication Date	2002-08-25
	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	27	Open Access
	Notes				Approved	Most recent IF: 3.302; 1999 IF: 2.038
	Call Number	UA @ lucian @ c:irua:24129			Serial	451
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	Author	Berezhnoi, S.; Kaganovich, I.; Bogaerts, A.; Gijbels, R.
	Title	Modelling of radio frequency capacitively coupled plasma at intermediate pressures			Type	H3 Book chapter
	Year	1999	Publication		Abbreviated Journal
	Volume		Issue		Pages	525-526
	Keywords	H3 Book chapter; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	Kluwer Academic	Place of Publication	Dordrecht	Editor
	Language		Wos	000081413700048	Publication Date	0000-00-00
	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:24925			Serial	2154
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	Author	Kaganovich, I.; Misina, M.; Bogaerts, A.; Gijbels, R.
	Title	Investigation of the electron distribution functions in low pressure electron cyclotron resonance discharges			Type	H1 Book chapter
	Year	1999	Publication		Abbreviated Journal
	Volume		Issue		Pages	543-544
	Keywords	H1 Book chapter; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	Kluwer Academic	Place of Publication	Dordrecht	Editor
	Language		Wos	000081413700057	Publication Date	0000-00-00
	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:24926			Serial	1736
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	Author	Bogaerts, A.; Gijbels, R.
	Title	New developments and applications in GDMS			Type	A1 Journal article
	Year	1999	Publication	Fresenius' journal of analytical chemistry	Abbreviated Journal	Fresen J Anal Chem
	Volume	364	Issue		Pages	367-375
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Berlin	Editor
	Language		Wos	000081637500002	Publication Date	2002-08-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0937-0633;1432-1130;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	17	Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:24923			Serial	2311
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	Author	Bogaerts, A.; Yan, M.; Gijbels, R.; Goedheer, W.
	Title	Modeling of ionization of argon in an analytical capacitively coupled radio-frequency glow discharge			Type	A1 Journal article
	Year	1999	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	86	Issue	6	Pages	2990-3001
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000082232400010	Publication Date	2002-07-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	18	Open Access
	Notes				Approved	Most recent IF: 2.068; 1999 IF: 2.275
	Call Number	UA @ lucian @ c:irua:28320			Serial	2127
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	Author	Bogaerts, A.; Gijbels, R.; Goedheer, W.
	Title	Comparison between a radio-frequency and direct current glow discharge in argon by a hybrid Monte Carlo-fluid model for electrons, argon ions and fast argon atoms			Type	A1 Journal article
	Year	1999	Publication	Spectrochimica acta: part B : atomic spectroscopy	Abbreviated Journal	Spectrochim Acta B
	Volume	54	Issue	9	Pages	1335-1350
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000082537900007	Publication Date	2002-07-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0584-8547;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.241	Times cited	11	Open Access
	Notes				Approved	Most recent IF: 3.241; 1999 IF: 2.421
	Call Number	UA @ lucian @ c:irua:24924			Serial	424
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	Author	Bogaerts, A.; Gijbels, R.
	Title	Role of Ar²⁺ and Ar⁺₂ ions in a direct current argon glow discharge: a numerical description			Type	A1 Journal article
	Year	1999	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	86	Issue	8	Pages	4124-4133
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000082840300009	Publication Date	2002-07-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	50	Open Access
	Notes				Approved	Most recent IF: 2.068; 1999 IF: 2.275
	Call Number	UA @ lucian @ c:irua:28322			Serial	2923
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	Author	Bogaerts, A.; Gijbels, R.; Goedheer, W.
	Title	Hybrid modeling of a capacitively coupled radio frequency glow discharge in argon: combined Monte Carlo and fluid model			Type	A1 Journal article
	Year	1999	Publication	Japanese journal of applied physics	Abbreviated Journal	Jpn J Appl Phys
	Volume	38	Issue		Pages	4404-4415
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Kyoto	Editor
	Language		Wos	000082871400032	Publication Date	2002-10-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-4922;1347-4065;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.384	Times cited	45	Open Access
	Notes				Approved	Most recent IF: 1.384; 1999 IF: 1.411
	Call Number	UA @ lucian @ c:irua:24922			Serial	1523
Permanent link to this record