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Author Guo, J.; Clima, S.; Pourtois, G.; Van Houdt, J. doi  openurl
  Title Identifying alternative ferroelectric materials beyond Hf(Zr)O-₂ Type A1 Journal article
  Year 2020 Publication Applied Physics Letters Abbreviated Journal Appl Phys Lett  
  Volume 117 Issue 26 Pages 262903  
  Keywords (up) A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract A database-driven approach combined with ab initio density functional theory (DFT) simulations is used to identify and simulate alternative ferroelectric materials beyond Hf(Zr)O-2. The database-driven screening method identifies a class of wurtzite ferroelectric materials. DFT simulations of wurtzite magnesium chalcogenides, including MgS, MgSe, and MgTe, show their potential to achieve improved ferroelectric (FE) stability, simple atomistic unit cell structure, and large FE polarization. Strain engineering can effectively modulate the FE switching barrier height for facilitating FE switching. The effect of the piezoelectric property on the FE switching barrier heights is also examined.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000608049700003 Publication Date 2020-12-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-6951; 1077-3118 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4 Times cited Open Access  
  Notes Approved Most recent IF: 4; 2020 IF: 3.411  
  Call Number UA @ admin @ c:irua:176053 Serial 6766  
Permanent link to this record
 
 
Author Liang, Y.-S.; Xue, C.; Zhang, Y.-R.; Wang, Y.-N. doi  openurl
  Title Investigation of active species in low-pressure capacitively coupled N-2/Ar plasmas Type A1 Journal article
  Year 2021 Publication Physics Of Plasmas Abbreviated Journal Phys Plasmas  
  Volume 28 Issue 1 Pages 013510  
  Keywords (up) A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In this paper, a self-consistent fluid model is developed focusing on the plasma parameters in capacitively coupled 20% N 2-80% Ar discharges. Measurements of ion density are performed with the help of a floating double probe, and the emission intensities from Ar(4p) and N 2 ( B ) transitions are detected by an optical emission spectroscopy to estimate their relative densities. The consistency between the numerical and experimental results confirms the reliability of the simulation. Then the plasma characteristics, specifically the reaction mechanisms of active species, are analyzed under various voltages. The increasing voltage leads to a monotonous increase in species density, whereas a less homogeneous radial distribution is observed at a higher voltage. Due to the high concentration of Ar gas, Ar + becomes the main ion, followed by the N 2 +</mml:msubsup> ion. Besides the electron impact ionization of neutrals, the charge transfer processes of Ar +/ N 2 and N 2 +</mml:msubsup>/Ar are found to have an impact on the ionic species. The results indicate that adopting the lower charge transfer reaction rate coefficients weakens the Ar + ion density and yields a higher N 2 +</mml:msubsup> ion density. However, the effect on the species spatial distributions and other species densities is limited. As for the excited-state species, the electron impact excitation of background gases remains overwhelming in the formation of Ar(4p), N 2 ( B ), and N 2 ( a ' ), whereas the <mml:msub> N 2 ( A ) molecules are mainly formed by the decay of <mml:msub> N 2 ( B ). In addition, the dissociation of <mml:msub> N 2 collided by excited-state Ar atoms dominates the N generation, which are mostly depleted to produce N + ions.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000629931300002 Publication Date 2021-01-22  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1070-664x ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.115 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 2.115  
  Call Number UA @ admin @ c:irua:177669 Serial 6767  
Permanent link to this record
 
 
Author Wang, W.; Butterworth, T.; Bogaerts, A. pdf  doi
openurl 
  Title Plasma propagation in a single bead DBD reactor at different dielectric constants : insights from fluid modelling Type A1 Journal article
  Year 2021 Publication Journal Of Physics D-Applied Physics Abbreviated Journal J Phys D Appl Phys  
  Volume 54 Issue 21 Pages 214004  
  Keywords (up) A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Packed bed dielectric barrier discharge (PB-DBD) plasma reactors are very promising for various plasma catalysis applications, but the exact mechanisms of plasma-catalyst interaction are far from understood, because the plasma discharge and catalyst/packing properties are mutually dependent. To better understand the effect of packing dielectric material on the electrical plasma properties, we study here a single bead DBD plasma reactor operating in dry air, with beads of different dielectric constant and for different applied voltages, by means of fluid modelling validated by optical imaging experiments. Our study reveals that the plasma in the single bead DBD reactor can manifest itself in two different modalities, i.e. (a) polar discharges at the bead poles in contact with the electrodes, and (b) a streamer discharge caused by surface ionization waves, which bridges the gas gap. Beads with high dielectric constant result in localised electric field enhancement and hence yield a reduction of the applied voltage required for plasma production. At low applied voltage, the discharge appears as polar discharges between the bead and the electrodes, and upon higher voltage it undergoes a transition into a bridging streamer discharge. The transition voltage to the streamer mode rises for beads with higher dielectric constant. These observations are important for plasma catalysis applications. A higher dielectric constant yields a higher electric field and thus higher average electron energy and density, giving rise to more reactive species, but it also yields a confined discharge near the contact points of packing beads, limiting the interaction area between the catalyst and the active plasma species. In addition, our model reveals that the dielectric bead behaves as a capacitor and traps charges, which can explain the significant occurrence of partial discharging in PB-DBDs and non-parallelogram shaped Lissajous plots. Hence, equivalent circuit modelling of PB-DBDs should take into account the role of packing beads in charge trapping as a capacitor.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000626451000001 Publication Date 2021-02-23  
  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 Not_Open_Access  
  Notes Approved Most recent IF: 2.588  
  Call Number UA @ admin @ c:irua:177571 Serial 6772  
Permanent link to this record
 
 
Author Wanten, B.; Maerivoet, S.; Vantomme, C.; Slaets, J.; Trenchev, G.; Bogaerts, A. pdf  url
doi  openurl
  Title Dry reforming of methane in an atmospheric pressure glow discharge: Confining the plasma to expand the performance Type A1 Journal article
  Year 2022 Publication Journal Of Co2 Utilization Abbreviated Journal J Co2 Util  
  Volume 56 Issue Pages 101869  
  Keywords (up) A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract We present a confined atmospheric pressure glow discharge plasma reactor, with very good performance towards dry reforming of methane, i.e., CO2 and CH4 conversion of 64 % and 94 %, respectively, at an energy cost of 3.5–4 eV/molecule (or 14–16 kJ/L). This excellent performance is among the best reported up to now for all types of plasma reactors in literature, and is due to the confinement of the plasma, which maximizes the fraction of gas passing through the active plasma region. The main product formed is syngas, with H2O and C2H2 as byproducts. We developed a quasi-1D chemical kinetics model, showing good agreement with the experimental results, which provides a thorough insight in the reaction pathways underlying the conversion of CO2 and CH4 and the formation of the different products.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000740230000002 Publication Date 2021-12-23  
  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 Vlaamse regering; European Research Council, 810182 ; Herculesstichting; European Research Council; Horizon 2020 Framework Programme; Universiteit Antwerpen; This project has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No 810182 – SCOPE ERC Synergy project), and through long-term structural funding (Methusalem). 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 thank T. Kenis, J. Van den Hoek, and T. Breugelmans from the University of Antwerp, for per­ forming the liquid analysis. Approved Most recent IF: 7.7  
  Call Number PLASMANT @ plasmant @c:irua:185163 Serial 6899  
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Author Oliveira, M.C.; Yusupov, M.; Bogaerts, A.; Cordeiro, R.M. pdf  url
doi  openurl
  Title Distribution of lipid aldehydes in phase-separated membranes: A molecular dynamics study Type A1 Journal article
  Year 2022 Publication Archives Of Biochemistry And Biophysics Abbreviated Journal Arch Biochem Biophys  
  Volume 717 Issue Pages 109136  
  Keywords (up) A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract It is well established that lipid aldehydes (LAs) are able to increase the permeability of cell membranes and induce their rupture. However, it is not yet clear how LAs are distributed in phase-separated membranes (PSMs), which are responsible for the transport of selected molecules and intracellular signaling. Thus, we investigate here the distribution of LAs in a PSM by coarse-grained molecular dynamics simulations. Our results reveal that LAs derived from mono-unsaturated lipids tend to accumulate at the interface between the liquid-ordered/liquiddisordered domains, whereas those derived from poly-unsaturated lipids remain in the liquid-disordered domain. These results are important for understanding the effects caused by oxidized lipids in membrane structure, properties and organization.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000767632000001 Publication Date 2022-01-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-9861 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 3.9 Times cited Open Access OpenAccess  
  Notes We thank the University of Antwerp and the Coordination of Superior Level Staff Improvement (CAPES, Brazil) for the scholarship granted. The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. Approved Most recent IF: 3.9  
  Call Number PLASMANT @ plasmant @c:irua:185874 Serial 6905  
Permanent link to this record
 
 
Author Girard-Sahun, F.; Biondo, O.; Trenchev, G.; van Rooij, G.; Bogaerts, A. pdf  url
doi  openurl
  Title Carbon bed post-plasma to enhance the CO2 conversion and remove O2 from the product stream Type A1 Journal article
  Year 2022 Publication Chemical Engineering Journal Abbreviated Journal Chem Eng J  
  Volume 442 Issue Pages 136268  
  Keywords (up) A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract CO2 conversion by plasma technology is gaining increasing interest. We present a carbon (charcoal) bed placed after a Gliding Arc Plasmatron (GAP) reactor, to enhance the CO2 conversion, promote O/O2 removal and in­ crease the CO fraction in the exhaust mixture. By means of an innovative (silo) system, the carbon is constantly supplied, to avoid carbon depletion upon reaction with O/O2. Using this carbon bed, the CO2 conversion is enhanced by almost a factor of two (from 7.6 to 12.6%), while the CO concentration even increases by a factor of three (from 7.2 to 21.9%), and O2 is completely removed from the exhaust mixture. Moreover, the energy ef­ ficiency of the conversion process drastically increases from 27.9 to 45.4%, and the energy cost significantly drops from 41.9 to 25.4 kJ.L− 1. We also present the temperature as a function of distance from the reactor outlet, as well as the CO2, CO and O2 concentrations and the temperature in the carbon bed as a function of time, which is important for understanding the underlying mechanisms. Indeed, these time-resolved measurements reveal that the initial enhancements in CO2 conversion and in CO concentration are not maintained in our current setup. Therefore, we present a model to study the gasification of carbon with different feed gases (i.e., O2, CO and CO2 separately), from which we can conclude that the oxygen coverage at the surface plays a key role in determining the product composition and the rate of carbon consumption. Indeed, our model insights indicate that the drop in CO2 conversion and in CO concentration after a few minutes is attributed to deactivation of the carbon bed, due to rapid formation of oxygen complexes at the surface.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000797716700002 Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1385-8947 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 15.1 Times cited Open Access OpenAccess  
  Notes Horizon 2020 Marie Skłodowska-Curie Actions; European Research Council; 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) and the European Union’s Horizon 2020 Research and Inno­vation programme under the Marie Sklodowska-Curie grant agreement No 813393 (PIONEER). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Approved Most recent IF: 15.1  
  Call Number PLASMANT @ plasmant @c:irua:188286 Serial 7052  
Permanent link to this record
 
 
Author Girard-Sahun, F.; Biondo, O.; Trenchev, G.; van Rooij, G.; Bogaerts, A. pdf  url
doi  openurl
  Title Carbon bed post-plasma to enhance the CO2 conversion and remove O2 from the product stream Type A1 Journal article
  Year 2022 Publication Chemical Engineering Journal Abbreviated Journal Chem Eng J  
  Volume 442 Issue Pages 136268  
  Keywords (up) A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract CO2 conversion by plasma technology is gaining increasing interest. We present a carbon (charcoal) bed placed after a Gliding Arc Plasmatron (GAP) reactor, to enhance the CO2 conversion, promote O/O2 removal and in­ crease the CO fraction in the exhaust mixture. By means of an innovative (silo) system, the carbon is constantly supplied, to avoid carbon depletion upon reaction with O/O2. Using this carbon bed, the CO2 conversion is enhanced by almost a factor of two (from 7.6 to 12.6%), while the CO concentration even increases by a factor of three (from 7.2 to 21.9%), and O2 is completely removed from the exhaust mixture. Moreover, the energy ef­ ficiency of the conversion process drastically increases from 27.9 to 45.4%, and the energy cost significantly drops from 41.9 to 25.4 kJ.L− 1. We also present the temperature as a function of distance from the reactor outlet, as well as the CO2, CO and O2 concentrations and the temperature in the carbon bed as a function of time, which is important for understanding the underlying mechanisms. Indeed, these time-resolved measurements reveal that the initial enhancements in CO2 conversion and in CO concentration are not maintained in our current setup. Therefore, we present a model to study the gasification of carbon with different feed gases (i.e., O2, CO and CO2 separately), from which we can conclude that the oxygen coverage at the surface plays a key role in determining the product composition and the rate of carbon consumption. Indeed, our model insights indicate that the drop in CO2 conversion and in CO concentration after a few minutes is attributed to deactivation of the carbon bed, due to rapid formation of oxygen complexes at the surface.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000797716700002 Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1385-8947 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 15.1 Times cited Open Access OpenAccess  
  Notes Horizon 2020 Marie Skłodowska-Curie Actions; European Research Council; 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) and the European Union’s Horizon 2020 Research and Inno­vation programme under the Marie Sklodowska-Curie grant agreement No 813393 (PIONEER). 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. We also thank R. De Meyer, K. Leyssens and S. Defossé for performing the charcoal characterizations. Approved Most recent IF: 15.1  
  Call Number PLASMANT @ plasmant @c:irua:188286 Serial 7053  
Permanent link to this record
 
 
Author Van Alphen, S.; Ahmadi Eshtehardi, H.; O'Modhrain, C.; Bogaerts, J.; Van Poyer, H.; Creel, J.; Delplancke, M.-P.; Snyders, R.; Bogaerts, A. pdf  url
doi  openurl
  Title Effusion nozzle for energy-efficient NOx production in a rotating gliding arc plasma reactor Type A1 Journal article
  Year 2022 Publication Chemical Engineering Journal Abbreviated Journal Chem Eng J  
  Volume 443 Issue Pages 136529  
  Keywords (up) A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Plasma-based NOx production is of interest for sustainable N2 fixation, but more research is needed to improve its performance. One of the current limitations is recombination of NO back into N2 and O2 molecules immediately after the plasma reactor. Therefore, we developed a novel so-called “effusion nozzle”, to improve the perfor­mance of a rotating gliding arc plasma reactor for NOx production, but the same principle can also be applied to other plasma types. Experiments in a wide range of applied power, gas flow rates and N2/O2 ratios demonstrate an enhancement in NOx concentration by about 8%, and a reduction in energy cost by 22.5%. In absolute terms, we obtain NOx concentrations up to 5.9%, at an energy cost down to 2.1 MJ/mol, which are the best values reported to date in literature. In addition, we developed four complementary models to describe the gas flow, plasma temperature and plasma chemistry, aiming to reveal why the effusion nozzle yields better performance. Our simulations reveal that the effusion nozzle acts as very efficient heat sink, causing a fast drop in gas tem­perature when the gas molecules leave the plasma, hence limiting the recombination of NO back into N2 and O2. This yields an overall higher NOx concentration than without the effusion nozzle. This immediate quenching right at the end of the plasma makes our effusion nozzle superior to more conventional cooling options, like water cooling In addition, this higher NOx concentration can be obtained at a slightly lower power, because the effusion nozzle allows for the ignition and sustainment of the plasma at somewhat lower power. Hence, this also explains the lower energy cost. Overall, our experimental results and detailed modeling analysis will be useful to improve plasma-based NOx production in other plasma reactors as well.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000800010600003 Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1385-8947 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 15.1 Times cited Open Access OpenAccess  
  Notes This research was supported by the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023), 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 through long-term structural funding (Methusalem). 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: 15.1  
  Call Number PLASMANT @ plasmant @c:irua:188283 Serial 7057  
Permanent link to this record
 
 
Author Bogaerts, A.; Neyts, E.C.; Guaitella, O.; Murphy, A.B. pdf  url
doi  openurl
  Title Foundations of plasma catalysis for environmental applications Type A1 Journal article
  Year 2022 Publication Plasma Sources Science & Technology Abbreviated Journal Plasma Sources Sci T  
  Volume Issue Pages  
  Keywords (up) A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Plasma catalysis is gaining increasing interest for various applications, but the underlying mechanisms are still far from understood. Hence, more fundamental research is needed to understand these mechanisms. This can be obtained by both modelling and experiments. This foundations paper describes the fundamental insights in plasma catalysis, as well as efforts to gain more insights by modelling and experiments. Furthermore, it discusses the state-of-the-art of the major plasma catalysis applications, as well as successes and challenges of technology transfer of these applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000804396200001 Publication Date 2022-03-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0963-0252 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.8 Times cited Open Access OpenAccess  
  Notes H2020 Marie Skłodowska-Curie Actions, 823745 ; H2020 European Research Council, 810182 ; We acknowldege financial support from the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation programme (Grant Agreement No. 810182 – SCOPE ERC Synergy project) and the European Union’s Horizon 2020 Research and Innovation programme under the Marie Sklodowska-Curie Grant Agreement No. 813393 (PIONEER). Approved Most recent IF: 3.8  
  Call Number PLASMANT @ plasmant @c:irua:188539 Serial 7070  
Permanent link to this record
 
 
Author Adamovich, I.; Agarwal, S.; Ahedo, E.; Alves, L.L.; Baalrud, S.; Babaeva, N.; Bogaerts, A.; Bourdon, A.; Bruggeman, P.J.; Canal, C.; Choi, E.H.; Coulombe, S.; Donkó, Z.; Graves, D.B.; Hamaguchi, S.; Hegemann, D.; Hori, M.; Kim, H.-h; Kroesen, G.M.W.; Kushner, M.J.; Laricchiuta, A.; Li, X.; Magin, T.E.; Mededovic Thagard, S.; Miller, V.; Murphy, A.B.; Oehrlein, G.S.; Puac, N.; Sankaran, R.M.; Samukawa, S.; Shiratani, M.; Šimek, M.; Tarasenko, N.; Terashima, K.; Thomas Jr, E.; Trieschmann, J.; Tsikata, S.; Turner, M.M.; van der Walt, I.J.; van de Sanden, M.C.M.; von Woedtke, T. pdf  url
doi  openurl
  Title The 2022 Plasma Roadmap: low temperature plasma science and technology Type A1 Journal article
  Year 2022 Publication Journal Of Physics D-Applied Physics Abbreviated Journal J Phys D Appl Phys  
  Volume 55 Issue 37 Pages 373001  
  Keywords (up) A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The 2022 Roadmap is the next update in the series of Plasma Roadmaps published by<italic>Journal of Physics</italic>D with the intent to identify important outstanding challenges in the field of low-temperature plasma (LTP) physics and technology. The format of the Roadmap is the same as the previous Roadmaps representing the visions of 41 leading experts representing 21 countries and five continents in the various sub-fields of LTP science and technology. In recognition of the evolution in the field, several new topics have been introduced or given more prominence. These new topics and emphasis highlight increased interests in plasma-enabled additive manufacturing, soft materials, electrification of chemical conversions, plasma propulsion, extreme plasma regimes, plasmas in hypersonics, data-driven plasma science and technology and the contribution of LTP to combat COVID-19. In the last few decades, LTP science and technology has made a tremendously positive impact on our society. It is our hope that this roadmap will help continue this excellent track record over the next 5–10 years.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000821410400001 Publication Date 2022-09-15  
  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 3.4 Times cited Open Access OpenAccess  
  Notes Grants-in-Aid for Scientific Research, 15H05736 ; FCT-Fundação para a Ciência e a Tecnologia, UIDB/50010/2020 ; Russian Foundation for Basic Research, 20-02-00320 ; Lam Research Corporation; National Office for Research, Development, and Innovation of Hungary, K-134462 ; Czech Science Foundation, GA 18-04676S ; Japan Society for the Promotion of Science, 20H00142 ; MESTD of Republic of Serbia, 451-03-68/2021-14/200024 ; NASA; Dutch Foundation for Scientific Research; U.S. National Science Foundation, CBET 1703439 ; U.S. Department of Energy, DE-SC-0001234 ; Grantová Agentura České Republiky, GA 18-04676S ; Army Research Office, W911NF-20-1-0105 ; National Natural Science Foundation of China, 51825702 ; European Research Council, Starting Grant #259354 ; European Space Agency, GSTP ; U.S. Air Force Office of Scientific Research, FA9550-17-1-0370 ; Safran Aircraft Engines, POSEIDON ; Agence Nationale de la Recherche, ANR-16-CHIN-003–01 ; H2020 European Research Council, ERC Synergy Grant 810182 SCOPE ; JST CREST, JPMJCR19R3 ; Federal German Ministry of Education and Research, 03Z22DN11 ; National Research Foundation of Korea, 2016K1A4A3914113 ; Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung, 200021_169180 ; Departament d’Innovació, Universitats i Empresa, Generalitat de Catalunya, SGR2017-1165 ; Ministerio de Economía, Industria y Competitividad, Gobierno de España, PID2019-103892RB-I00/AEI/10.13039/501100011033 ; Deutsche Forschungsgemeinschaft, 138690629 – TRR 87 ; Grant-in-Aid for Exploratory Research, 18K18753 ; Approved Most recent IF: 3.4  
  Call Number PLASMANT @ plasmant @c:irua:189203 Serial 7075  
Permanent link to this record
 
 
Author Bissonnette-Dulude, J.; Heirman, P.; Coulombe, S.; Bogaerts, A.; Gervais, T.; Reuter, S. url  doi
openurl 
  Title Coupling the COST reference plasma jet to a microfluidic device: a computational study Type A1 Journal Article
  Year 2024 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci. Technol.  
  Volume 33 Issue 1 Pages 015001  
  Keywords (up) A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The use of microfluidic devices in the field of plasma-liquid interaction can unlock unique possibilities to investigate the effects of plasma-generated reactive species for environmental and biomedical applications. So far, very little simulation work has been performed on microfluidic devices in contact with a plasma source. We report on the modelling and computational simulation of physical and chemical processes taking place in a novel plasma-microfluidic platform. The main production and transport pathways of reactive species both in plasma and liquid are modelled by a novel modelling approach that combines 0D chemical kinetics and 2D transport mechanisms. This combined approach, applicable to systems where the transport of chemical species occurs in unidirectional flows at high Péclet numbers, decreases calculation times considerably compared to regular 2D simulations. It takes advantage of the low computational time of the 0D reaction models while providing spatial information through multiple plug-flow simulations to yield a quasi-2D model. The gas and liquid flow profiles are simulated entirely in 2D, together with the chemical reactions and transport of key chemical species. The model correctly predicts increased transport of hydrogen peroxide into the liquid when the microfluidic opening is placed inside the plasma effluent region, as opposed to inside the plasma region itself. Furthermore, the modelled hydrogen peroxide production and transport in the microfluidic liquid differs by less than 50% compared with experimental results. To explain this discrepancy, the limits of the 0D–2D combined approach are discussed.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001136607100001 Publication Date 2024-01-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0963-0252 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 3.8 Times cited Open Access Not_Open_Access  
  Notes Natural Sciences and Engineering Research Council of Canada, RGPIN-06820 ; FWO, 1100421N ; McGill University, the TransMedTech Institute; Approved Most recent IF: 3.8; 2024 IF: 3.302  
  Call Number PLASMANT @ plasmant @c:irua:202783 Serial 8990  
Permanent link to this record
 
 
Author Biondo, O.; Fromentin, C.; Silva, T.; Guerra, V.; van Rooij, G.; Bogaerts, A. pdf  url
doi  openurl
  Title Insights into the limitations to vibrational excitation of CO2: validation of a kinetic model with pulsed glow discharge experiments Type A1 Journal article
  Year 2022 Publication Plasma Sources Science & Technology Abbreviated Journal Plasma Sources Sci T  
  Volume 31 Issue 7 Pages 074003  
  Keywords (up) A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Vibrational excitation represents an efficient channel to drive the dissociation of CO<sub>2</sub>in a non-thermal plasma. Its viability is investigated in low-pressure pulsed discharges, with the intention of selectively exciting the asymmetric stretching mode, leading to stepwise excitation up to the dissociation limit of the molecule. Gas heating is crucial for the attainability of this process, since the efficiency of vibration–translation (V–T) relaxation strongly depends on temperature, creating a feedback mechanism that can ultimately thermalize the discharge. Indeed, recent experiments demonstrated that the timeframe of V–T non-equilibrium is limited to a few milliseconds at ca. 6 mbar, and shrinks to the<italic>μ</italic>s-scale at 100 mbar. With the aim of backtracking the origin of gas heating in pure CO<sub>2</sub>plasma, we perform a kinetic study to describe the energy transfers under typical non-thermal plasma conditions. The validation of our kinetic scheme with pulsed glow discharge experiments enables to depict the gas heating dynamics. In particular, we pinpoint the role of vibration–vibration–translation relaxation in redistributing the energy from asymmetric to symmetric levels of CO<sub>2</sub>, and the importance of collisional quenching of CO<sub>2</sub>electronic states in triggering the heating feedback mechanism in the sub-millisecond scale. This latter finding represents a novelty for the modelling of low-pressure pulsed discharges and we suggest that more attention should be paid to it in future studies. Additionally, O atoms convert vibrational energy into heat, speeding up the feedback loop. The efficiency of these heating pathways, even at relatively low gas temperature and pressure, underpins the lifetime of V–T non-equilibrium and suggests a redefinition of the optimal conditions to exploit the ‘ladder-climbing’ mechanism in CO<sub>2</sub>discharges.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000839466500001 Publication Date 2022-07-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0963-0252 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.8 Times cited Open Access OpenAccess  
  Notes Fundação para a Ciência e a Tecnologia, PLA/0076/2021 ; H2020 Marie Skłodowska-Curie Actions, 813393 ; This research was supported by the European Union’s Horizon 2020 Research and Innovation programme under the Marie Sklodowska-Curie Grant Agreement No. 813393 (PIONEER). V Guerra and T Silva were partially funded by the Portuguese ‘FCT-Fundação para a Ciência e a Tecnologia’, under Projects UIDB/50010/2020, UIDP/50010/2020, PTDC/FISPLA/1616/2021 and EXPL/FIS-PLA/0076/2021. The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. Approved Most recent IF: 3.8  
  Call Number PLASMANT @ plasmant @c:irua:190008 Serial 7106  
Permanent link to this record
 
 
Author Vertongen, R.; Trenchev, G.; Van Loenhout, R.; Bogaerts, A. pdf  url
doi  openurl
  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 (up) 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  
Permanent link to this record
 
 
Author Yusupov, M.; Dewaele, D.; Attri, P.; Khalilov, U.; Sobott, F.; Bogaerts, A. pdf  url
doi  openurl
  Title Molecular understanding of the possible mechanisms of oligosaccharide oxidation by cold plasma Type A1 Journal article
  Year 2022 Publication Plasma processes and polymers Abbreviated Journal Plasma Process Polym  
  Volume Issue Pages  
  Keywords (up) A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Cold atmospheric plasma (CAP) is a promising technology for several medical applications, including the removal of biofilms from surfaces. However, the molecular mechanisms of CAP treatment are still poorly understood. Here we unravel the possible mechanisms of CAP‐induced oxidation of oligosaccharides, employing reactive molecular dynamics simulations based on the density functional‐tight binding potential. Specifically, we find that the interaction of oxygen atoms (used as CAP‐generated reactive species) with cellotriose (a model system for the oligosaccharides) can break structurally important glycosidic bonds, which subsequently leads to the disruption of the oligosaccharide molecule. The overall results help to shed light on our experimental evidence for cellotriose CAP. This oxidation by study provides atomic‐level insight into the onset of plasma‐induced removal of biofilms, as oligosaccharides are one of the main components of biofilm.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000865844800001 Publication Date 2022-10-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1612-8850 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.5 Times cited Open Access OpenAccess  
  Notes Fonds Wetenschappelijk Onderzoek, 1200219N ; They also acknowledge the Turing HPC infrastructure at the CalcUA core facility of the University of Antwerp (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the UA, where all computational work was performed. This study was financially supported by the Research Foundation–Flanders (FWO) (grant number 1200219N). Approved Most recent IF: 3.5  
  Call Number PLASMANT @ plasmant @c:irua:191404 Serial 7113  
Permanent link to this record
 
 
Author Girard-Sahun, F.; Lefrancois, P.; Badets, V.; Arbault, S.; Clement, F. pdf  url
doi  openurl
  Title Direct sensing of superoxide and its relatives reactive oxygen and nitrogen species in phosphate buffers during cold atmospheric plasmas exposures Type A1 Journal article
  Year 2022 Publication Analytical Chemistry Abbreviated Journal Anal Chem  
  Volume 94 Issue 14 Pages 5555-5565  
  Keywords (up) A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract This study aims at sensing in situ reactive oxygen and nitrogen species (RONS) and specifically superoxide anion (O-2(center dot-)) in aqueous buffer solutions exposed to cold atmospheric plasmas (CAPs). CAPs were generated by ionizing He gas shielded with variable N-2/O-2 mixtures. Thanks to ultramicroelectrodes protected against the high electric fields transported by the ionization waves of CAPs, the production of superoxide and several RONS was electrochemically directly detected in liquids during their plasma exposure. Complementarily, optical emissive spectroscopy (OES) was used to study the plasma phase composition and its correlation with the chemistry in the exposed liquid. The specific production of O-2(center dot-), a biologically reactive redox species, was analyzed by cyclic voltammetry (CV), in both alkaline (pH 11), where the species is fairly stable, and physiological (pH 7.4) conditions, where it is unstable. To understand its generation with respect to the plasma chemistry, we varied the shielding gas composition of CAPs to directly impact on the RONS composition at the plasma-liquid interface. We observed that the production and accumulation of RONS in liquids, including O(2)(center dot-)depends on the plasma composition, with N-2-based shieldings providing the highest superoxide concentrations (few 10s of micromolar at most) and of its derivatives (hundreds of micromolar). In situ spectroscopic and electrochemical analyses provide a high resolution kinetic and quantitative understanding of the interactions between CAPs and physiological solutions for biomedical applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000805334400013 Publication Date 2022-03-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-2700; 5206-882x ISBN Additional Links UA library record; WoS full record  
  Impact Factor 7.4 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 7.4  
  Call Number UA @ admin @ c:irua:189093 Serial 7143  
Permanent link to this record
 
 
Author Nematollahi, P.; Neyts, E.C. pdf  url
doi  openurl
  Title Distribution pattern of metal atoms in bimetal-doped pyridinic-N₄ pores determines their potential for electrocatalytic N₂ reduction Type A1 Journal article
  Year 2022 Publication Journal Of Physical Chemistry A Abbreviated Journal J Phys Chem A  
  Volume 126 Issue 20 Pages 3080-3089  
  Keywords (up) A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Doping two single transition-metal (TM) atoms on a substrate host opens numerous possibilities for catalyst design. However, what if the substrate contains more than one vacancy site? Then, the combination of two TMs along with their distribution patterns becomes a design parameter potentially complementary to the substrate itself and the bimetal composition. In this study, we investigate ammonia synthesis under mild electrocatalytic conditions on a transition-metal-doped porous C24N24 catalyst using density functional theory (DFT). The TMs studied include Ti, Mn, and Cu in a 2:4 dopant ratio (Ti2Mn4@C24N24 and Ti2Cu4@N-24(24)). Our computations show that a single Ti atom in both catalysts exhibits the highest selectivity for N-2 fixation at ambient conditions. This work is a good theoretical model to establish the structure-activity relationship, and the knowledge earned from the metal-N-4 moieties may help studies of related nanomaterials, especially those with curved structures.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000804119800003 Publication Date 2022-05-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1089-5639; 1520-5215 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 2.9 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 2.9  
  Call Number UA @ admin @ c:irua:189023 Serial 7146  
Permanent link to this record
 
 
Author Van Turnhout, J.; Aceto, D.; Travert, A.; Bazin, P.; Thibault-Starzyk, F.; Bogaerts, A.; Azzolina-Jury, F. url  doi
openurl 
  Title Observation of surface species in plasma-catalytic dry reforming of methane in a novel atmospheric pressure dielectric barrier discharge in situ IR cell Type A1 Journal article
  Year 2022 Publication Catalysis Science & Technology Abbreviated Journal Catal Sci Technol  
  Volume 12 Issue 22 Pages 6676-6686  
  Keywords (up) A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract We developed a novel in situ (i.e. inside plasma and during operation) IR dielectric barrier discharge cell allowing investigation of plasma catalysis in transmission mode, atmospheric pressure, flow conditions (WHSV similar to 0-50 000 mL g(-1) h(-1)), at relevant discharge voltages (similar to 0-50 kV) and frequencies (similar to 0-5 kHz). We applied it to study the IR-active surface species formed on a SiO2 support and on a 3 wt% Ru/SiO2 catalyst, which can help to reveal the important surface reaction mechanisms during the plasma-catalytic dry reforming of methane (DRM). Moreover, we present a technique for the challenging task of estimating the temperature of a catalyst sample in a plasma-catalytic system in situ and during plasma operation. We found that during the reaction, water is immediately formed at the SiO2 surface, and physisorbed formic acid is formed with a delay. As Ru/SiO2 is subject to greater plasma-induced heating than SiO2 (with a surface temperature increase in the range of 70-120 degrees C, with peaks up to 150 degrees C), we observe lower amounts of physisorbed water on Ru/SiO2, and less physisorbed formic acid formation. Importantly, the formation of surface species on the catalyst sample in our plasma-catalytic setup, as well as the observed conversions and selectivities in plasma conditions, can not be explained by plasma-induced heating of the catalyst surface, but must be attributed to other plasma effects, such as the adsorption of plasma-generated radicals and molecules, or the occurrence of Eley-Rideal reactions.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000865542600001 Publication Date 2022-10-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2044-4753; 2044-4761 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 5 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 5  
  Call Number UA @ admin @ c:irua:191389 Serial 7185  
Permanent link to this record
 
 
Author Cui, Z.; Meng, S.; Yi, Y.; Jafarzadeh, A.; Li, S.; Neyts, E.C.; Hao, Y.; Li, L.; Zhang, X.; Wang, X.; Bogaerts, A. pdf  url
doi  openurl
  Title Plasma-catalytic methanol synthesis from CO₂ hydrogenation over a supported Cu cluster catalyst : insights into the reaction mechanism Type A1 Journal article
  Year 2022 Publication Acs Catalysis Abbreviated Journal Acs Catal  
  Volume 12 Issue 2 Pages 1326-1337  
  Keywords (up) A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Plasma-catalytic CO, hydrogenation for methanol production is gaining increasing interest, but our understanding of its reaction mechanism remains primitive. We present a combined experimental/computational study on plasma-catalytic CO, hydrogenation to CH3OH over a size-selected Cu/gamma-Al2O3 catalyst. Our experiments demonstrate a synergistic effect between the Cu/gamma-Al2O3 catalyst and the CO2/H-2 plasma, achieving a CO2 conversion of 10% at 4 wt % Cu loading and a CH3OH selectivity near 50% further rising to 65% with H2O addition (for a H2O/CO2 ratio of 1). Furthermore, the energy consumption for CH3OH production was more than 20 times lower than with plasma only. We carried out density functional theory calculations over a Cu-13/gamma-Al2O3 model, which reveal that the interfacial sites of the Cu-13 cluster and gamma-Al2O3 support show a bifunctional effect: they not only activate the CO2 molecules but also strongly adsorb key intermediates to promote their hydrogenation further. Reactive plasma species can regulate the catalyst surface reactions via the Eley-Rideal (E-R) mechanism, which accelerates the hydrogenation process and promotes the generation of the key intermediates. H2O can promote the CH3OH desorption by competitive adsorption over the Cu-13/gamma-Al2O3 surface. This study provides new insights into CO2 hydrogenation through plasma catalysis, and it provides inspiration for the conversion of some other small molecules (CH4, N-2, CO, etc.) by plasma catalysis using supported-metal clusters.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000742735600001 Publication Date 2022-01-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2155-5435 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 12.9 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 12.9  
  Call Number UA @ admin @ c:irua:186416 Serial 7192  
Permanent link to this record
 
 
Author Cui, Z.; Zhou, C.; Jafarzadeh, A.; Meng, S.; Yi, Y.; Wang, Y.; Zhang, X.; Hao, Y.; Li, L.; Bogaerts, A. url  doi
openurl 
  Title SF₆ catalytic degradation in a γ-Al₂O₃ packed bed plasma system : a combined experimental and theoretical study Type A1 Journal article
  Year 2022 Publication High voltage Abbreviated Journal  
  Volume Issue Pages 1-11  
  Keywords (up) A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Effective abatement of the greenhouse gas sulphur hexafluoride (SF6) waste is of great importance for the environment protection. This work investigates the size effect and the surface properties of gamma-Al2O3 pellets on SF6 degradation in a packed bed dielectric barrier discharge (PB-DBD) system. Experimental results show that decreasing the packing size improves the filamentary discharges and promotes the ignition and the maintenance of plasma, enhancing the degradation performance at low input powers. However, too small packing pellets decrease the gas residence time and reduce the degradation efficiency, especially for the input power beyond 80 W. Besides, lowering the packing size promotes the generation of SO2, while reduces the yields of S-O-F products, corresponding to a better degradation. After the discharge, the pellet surface becomes smoother with the appearance of S and F elements. Density functional theory calculations show that SF6 is likely to be adsorbed at the Al-III site over the gamma-Al2O3(110) surface, and it is much more easily to decompose than in the gas phase. The fluorine gaseous products can decompose and stably adsorb on the pellet surface to change the surface element composition. This work provides a better understanding of SF6 degradation in a PB-DBD system.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000827312700001 Publication Date 2022-07-20  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2397-7264 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 4.4 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 4.4  
  Call Number UA @ admin @ c:irua:189603 Serial 7208  
Permanent link to this record
 
 
Author Verheyen, C.; van ’t Veer, K.; Snyders, R.; Bogaerts, A. url  doi
openurl 
  Title Atomic oxygen assisted CO2 conversion: A theoretical analysis Type A1 Journal article
  Year 2023 Publication Journal of CO2 utilization Abbreviated Journal  
  Volume 67 Issue Pages 102347  
  Keywords (up) A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract With climate change still a pressing issue, there is a great need for carbon capture, utilisation and storage (CCUS)

methods. We propose a novel concept where CO2 conversion is accomplished by O2 splitting followed by the

addition of O atoms to CO2. The latter is studied here by means of kinetic modelling. In the first instance, we

study various CO2/O ratios, and we observe an optimal CO2 conversion of around 30–40% for 50% O addition.

Gas temperature also has a large influence, with a minimum temperature of around 1000 K to a maximum of

2000 K for optimal conversion. In the second instance, we study various CO2/O/O2 ratios, due to O2 being a

starting gas. Also here we define optimal regions for CO2 conversion, which reach maximum conversion for a

CO2 fraction of 50% and an O/O2 ratio bigger than 1. Those can be expanded by heating on one hand, for low

atomic oxygen availability, and by quenching after reaction on the other hand, for cases where the temperatures

are too high. Our model predictions can serve as a guideline for experimental research in this domain.		  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000908384000005 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 This research was supported by FWO – PhD fellowship-aspirant, Grant 1184820N. We also want to thank Bj¨orn Loenders and Joachim Slaets. Approved Most recent IF: 7.7; 2023 IF: 4.292  
  Call Number PLASMANT @ plasmant @c:irua:192321 Serial 7231  
Permanent link to this record
 
 
Author Andersen, Ja.; van 't Veer, K.; Christensen, Jm.; Østberg, M.; Bogaerts, A.; Jensen, Ad. url  doi
openurl 
  Title Ammonia decomposition in a dielectric barrier discharge plasma: Insights from experiments and kinetic modeling Type A1 Journal article
  Year 2023 Publication Chemical engineering science Abbreviated Journal  
  Volume 271 Issue Pages 118550  
  Keywords (up) A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Utilizing ammonia as a storage medium for hydrogen is currently receiving increased attention. A possible method to retrieve the hydrogen is by plasma-catalytic decomposition. In this work, we combined an experimental study, using a dielectric barrier discharge plasma reactor, with a plasma kinetic model, to get insights into the decomposition mechanism. The experimental results revealed a similar effect on the ammonia conversion when changing the flow rate and power, where increasing the specific energy input (higher power or lower flow rate) gave an increased conversion. A conversion as high as 82 % was achieved at a specific energy input of 18 kJ/Nl. Furthermore, when changing the discharge volume from 31 to 10 cm3, a change in the plasma distribution factor from 0.2 to 0.1 was needed in the model to best describe the conversions of the experiments. This means that a smaller plasma volume caused a higher transfer of energy through micro-discharges (non-uniform plasma), which was found to promote the decomposition of ammonia. These results indicate that it is the collisions between NH3 and the high-energy electrons that initiate the decomposition. Moreover, the rate of ammonia destruction was found by the model to be in the order of 1022 molecules/(cm3 s) during the micro-discharges, which is 5 to 6 orders of magnitude higher than in the afterglows. A considerable re-formation of ammonia was found to take place in the afterglows, limiting the overall conversion. In addition, the model revealed that implementation of packing material in the plasma introduced high concentrations of surface-bound hydrogen atoms, which introduced an additional ammonia re-formation pathway through an Eley-Rideal reaction with gas phase NH2. Furthermore, a more uniform plasma is predicted in the presence of MgAl2O4, which leads to a lower average electron energy during micro-discharges and a lower conversion (37 %) at a comparable residence time for the plasma alone (51 %).  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000946293200001 Publication Date 2023-02-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0009-2509 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.7 Times cited Open Access OpenAccess  
  Notes We thank Topsoe A/S for providing the packing material used, the research group PLASMANT (UAntwerpen) for sharing their plasma kinetic model and allowing us to perform the calculations on their clusters, and the Department of Chemical and Biochemical Engineering, Technical University of Denmark, for funding this project. Approved Most recent IF: 4.7; 2023 IF: 2.895  
  Call Number PLASMANT @ plasmant @c:irua:195204 Serial 7237  
Permanent link to this record
 
 
Author Kelly, S.; Verheyen, C.; Cowley, A.; Bogaerts, A. pdf  url
doi  openurl
  Title Producing oxygen and fertilizer with the Martian atmosphere by using microwave plasma Type A1 Journal article
  Year 2022 Publication Chem Abbreviated Journal Chem  
  Volume 8 Issue 10 Pages 2797-2816  
  Keywords (up) A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract We explorethepotentialofmicrowave(MW)-plasma-based in situ

utilizationoftheMartianatmospherewithafocusonthenovelpos-

sibilityoffixingN2 forfertilizerproduction. Conversioninasimulant

plasma (i.e., 96% CO2, 2% N2, and 2% Ar),performedunderen-

ergyconditionssimilartothoseoftheMarsOxygen In Situ Resource

UtilizationExperiment(MOXIE),currentlyonboardNASA’sPerse-

verancerover,demonstratesthatO/O2 formedthroughCO2 dissociation

facilitatesthefixationoftheN2 fractionviaoxidationtoNOx.

PromisingproductionratesforO2, CO,andNOx of 47.0,76.1,and

1.25g/h,respectively,arerecordedwithcorrespondingenergy

costs of0.021,0.013,and0.79kWh/g,respectively.Notably,O2

productionratesare 30 timeshigherthanthosedemonstrated

by MOXIE,whiletheNOx production raterepresentsan 7% fixa-

tionoftheN2 fraction presentintheMartian atmosphere.MW-

plasma-basedconversionthereforeshowsgreatpotentialasan in

situ resourceutilization(ISRU)technologyonMarsinthatitsimulta-

neouslyfixesN2 and producesO2.		  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000875346600005 Publication Date 2022-08-22  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2451-9294 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 23.5 Times cited Open Access OpenAccess  
  Notes the Euro- pean Marie Skłodowska-Curie Individual Fellowship ‘‘PENFIX’’ within Horizon 2020 (grant no. 838181), the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation Program (grant no. 810182; SCOPE ERC Synergy project), and the Excellence of Science FWO-FNRS project (FWO grant no. GoF9618n and EOS no. 30505023). C.V. was supported by a FWO aspirant PhD fellowship (grant no. 1184820N). The calculations were per- formed with the Turing HPC infrastructure at the CalcUA core facility of the Univer- siteit Antwerpen (Uantwerpen), a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish government (department EWI), and Uantwerpen. Approved Most recent IF: 23.5  
  Call Number PLASMANT @ plasmant @c:irua:192174 Serial 7243  
Permanent link to this record
 
 
Author Cui, Z.; Hao, Y.; Jafarzadeh, A.; Li, S.; Bogaerts, A.; Li, L. pdf  url
doi  openurl
  Title The adsorption and decomposition of SF6 over defective and hydroxylated MgO surfaces: A DFT study Type A1 Journal article
  Year 2023 Publication Surfaces and interfaces Abbreviated Journal  
  Volume 36 Issue Pages 102602  
  Keywords (up) A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Plasma degradation is one of the most effective methods for the abatement of greenhouse gas sulfur hexafluoride

(SF6). To evaluate the potential of MgO as a catalyst in plasma degradation, we investigate the catalytic properties

of MgO on SF6 adsorption and activation by density functional theory (DFT) where the O-defective and

hydroxylated surfaces are considered as two typical plasma-generated surfaces. Our results show that perfect

MgO (001) and (111) surfaces cannot interact with SF6 and only physical adsorption happens. In case of Odefective

MgO surfaces, the O vacancy is the most stable adsorption site. SF6 undergoes a decomposition to SF5

and F over the O-defective MgO (001) surface and undergoes an elongation of the bottom S-F bond over the Odefective

(111) surface. Besides, SF6 shows a physically adsorption at the stepsite of the MgO (001) surface,

accompanied by small changes in its bond angle and length. Furthermore, SF6 is found to be physically and

chemically adsorbed over 0.5 and 1.0 ML (monolayer) H-covered O-terminated MgO (111) surfaces, respectively.

The SF6 molecule undergoes a self-decomposition on the 1.0 ML hydroxylated surface via a surface bonding

process. This study shows that defective and hydroxylated MgO surfaces have the surface capacities for SF6

activation, which shows that MgO has potential as packing material in SF6 waste treatment in packed-bed

plasmas.		  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000916285000001 Publication Date 2022-12-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2468-0230 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.2 Times cited Open Access OpenAccess  
  Notes National Natural Science Foundation of China, 52207155 ; Fonds Wetenschappelijk Onderzoek; Vlaams Supercomputer Centrum; Vlaamse regering; Approved Most recent IF: 6.2; 2023 IF: NA  
  Call Number PLASMANT @ plasmant @c:irua:194364 Serial 7244  
Permanent link to this record
 
 
Author Tennyson, J.; Mohr, S.; Hanicinec, M.; Dzarasova, A.; Smith, C.; Waddington, S.; Liu, B.; Alves, L.L.; Bartschat, K.; Bogaerts, A.; Engelmann, S.U.; Gans, T.; Gibson, A.R.; Hamaguchi, S.; Hamilton, K.R.; Hill, C.; O’Connell, D.; Rauf, S.; van ’t Veer, K.; Zatsarinny, O. url  doi
openurl 
  Title The 2021 release of the Quantemol database (QDB) of plasma chemistries and reactions Type A1 Journal article
  Year 2022 Publication Plasma Sources Science & Technology Abbreviated Journal Plasma Sources Sci T  
  Volume 31 Issue 9 Pages 095020  
  Keywords (up) A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The Quantemol database (QDB) provides cross sections and rates of processes important for plasma models; heavy particle collisions (chemical reactions) and electron collision processes are considered. The current version of QDB has data on 28 917 processes between 2485 distinct species plus data for surface processes. These data are available via a web interface or can be delivered directly to plasma models using an application program interface; data are available in formats suitable for direct input into a variety of popular plasma modeling codes including HPEM, COMSOL, ChemKIN, CFD-ACE+, and VisGlow. QDB provides ready assembled plasma chemistries plus the ability to build bespoke chemistries. The database also provides a Boltzmann solver for electron dynamics and a zero-dimensional model. Thesedevelopments, use cases involving O<sub>2</sub>, Ar/NF<sub>3</sub>, Ar/NF<sub>3</sub>/O<sub>2</sub>, and He/H<sub>2</sub>O/O<sub>2</sub>chemistries, and plans for the future are presented.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000895762200001 Publication Date 2022-09-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0963-0252 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 3.8 Times cited Open Access OpenAccess  
  Notes Engineering and Physical Sciences Research Council, EP/N509577/1 ; Fundação para a Ciência e a Tecnologia, UIDB/50010/2020 ; Science and Technology Facilities Council, ST/K004069/1 ; National Science Foundation, OAC-1834740 ; Approved Most recent IF: 3.8  
  Call Number PLASMANT @ plasmant @c:irua:192845 Serial 7245  
Permanent link to this record
 
 
Author Morais, E.; Delikonstantis, E.; Scapinello, M.; Smith, G.; Stefanidis, G.D.; Bogaerts, A. pdf  url
doi  openurl
  Title Methane coupling in nanosecond pulsed plasmas: Correlation between temperature and pressure and effects on product selectivity Type A1 Journal article
  Year 2023 Publication Chemical engineering journal Abbreviated Journal  
  Volume 462 Issue Pages 142227  
  Keywords (up) A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract We present a zero-dimensional kinetic model to characterise specifically the gas-phase dynamics of methane

conversion in a nanosecond pulsed discharge (NPD) plasma reactor. The model includes a systematic approach to

capture the nanoscale power discharges and the rapid ensuing changes in electric field, gas and electron temperature,

as well as species densities. The effects of gas temperature and reactor pressure on gas conversion and

product selectivity are extensively investigated and validated against experimental work. We discuss the

important reaction pathways and provide an analysis of the dynamics of the heating and cooling mechanisms. H

radicals are found to be the most populous plasma species and they participate in hydrogenation and dehydrogenation

reactions, which are the dominant recombination reactions leading to C2H4 and C2H2 as main

products (depending on the pressure).		  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000983631500001 Publication Date 2023-03-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1385-8947 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 15.1 Times cited Open Access OpenAccess  
  Notes We gratefully acknowledge financial support by the Flemish Government through the Moonshot cSBO project “Power-to-Olefins” (P2O; HBC.2020.2620). Approved Most recent IF: 15.1; 2023 IF: 6.216  
  Call Number PLASMANT @ plasmant @c:irua:195881 Serial 7246  
Permanent link to this record
 
 
Author Van Alphen, S.; Hecimovic, A.; Kiefer, C.K.; Fantz, U.; Snyders, R.; Bogaerts, A. pdf  url
doi  openurl
  Title Modelling post-plasma quenching nozzles for improving the performance of CO2 microwave plasmas Type A1 Journal article
  Year 2023 Publication Chemical engineering journal Abbreviated Journal  
  Volume 462 Issue Pages 142217  
  Keywords (up) A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Given the ecological problems associated to the CO2 emissions of fossil fuels, plasma technology has gained

interest for conversion of CO2 into value-added products. Microwave plasmas operating at atmospheric pressure

have proven to be especially interesting, due to the high gas temperatures inside the reactor (i.e. up to 6000 K)

allowing for efficient thermal dissociation of CO2 into CO and O2. However, the performance of these high

temperature plasmas is limited by recombination of CO back into CO2 once the gas cools down in the afterglow.

In this work, we computationally investigated several quenching nozzles, developed and experimentally tested

by Hecimovic et al., [1] for their ability to quickly cool the gas after the plasma, thereby quenching the CO

recombination reactions. Using a 3D computational fluid dynamics model and a quasi-1D chemical kinetics

model, we reveal that a reactor without nozzle lacks gas mixing between hot gas in the center and cold gas near

the reactor walls. Especially at low flow rates, where there is an inherent lack of convective cooling due to the

low gas flow velocity, the temperature in the afterglow remains high (between 2000 and 3000 K) for a relatively

long time (in the 0.1 s range). As shown by our quasi-1D chemical kinetics model, this results in a important loss

of CO due to recombination reactions. Attaching a nozzle in the effluent of the reactor induces fast gas quenching

right after the plasma. Indeed, it introduces (i) more convective cooling by forcing cool gas near the walls to mix

with hot gas in the center of the reactor, as well as (ii) more conductive cooling through the water-cooled walls of

the nozzle. Our model shows that gas quenching and the suppression of recombination reactions have more

impact at low flow rates, where recombination is the most limiting factor in the conversion process.		  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000962382600001 Publication Date 2023-03-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1385-8947 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 15.1 Times cited Open Access OpenAccess  
  Notes This research was supported by the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023), 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 through long-term structural funding (Methusalem). 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: 15.1; 2023 IF: 6.216  
  Call Number PLASMANT @ plasmant @c:irua:195889 Serial 7250  
Permanent link to this record
 
 
Author Liu, R.; Hao, Y.; Wang, T.; Wang, L.; Bogaerts, A.; Guo, H.; Yi, Y. pdf  url
doi  openurl
  Title Hybrid plasma-thermal system for methane conversion to ethylene and hydrogen Type A1 Journal article
  Year 2023 Publication Chemical engineering journal Abbreviated Journal  
  Volume 463 Issue Pages 142442  
  Keywords (up) A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract By combining dielectric barrier discharge plasma and external heating, we exploit a two-stage hybrid plasmathermal

system (HPTS), i.e., a plasma stage followed by a thermal stage, for direct non-oxidative coupling of

CH4 to C2H4 and H2, yielding a CH4 conversion of ca. 17 %. In the two-stage HPTS, the plasma first converts CH4

into C2H6 and C3H8, which in the thermal stage leads to a high C2H4 selectivity of ca. 63 % by pyrolysis, with H2

selectivity of ca. 64 %.		  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000953890500001 Publication Date 2023-03-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1385-8947 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 15.1 Times cited Open Access OpenAccess  
  Notes This work was supported by the National Natural Science Foundation of China [22272015, 21503032], the Fundamental Research Funds for the Central Universities of China [DUT21JC40]. Approved Most recent IF: 15.1; 2023 IF: 6.216  
  Call Number PLASMANT @ plasmant @c:irua:195888 Serial 7253  
Permanent link to this record
 
 
Author Van Alphen, S.; Hecimovic, A.; Kiefer, C.K.; Fantz, U.; Snyders, R.; Bogaerts, A. pdf  url
doi  openurl
  Title Modelling post-plasma quenching nozzles for improving the performance of CO2 microwave plasmas Type A1 Journal article
  Year 2023 Publication Chemical engineering journal Abbreviated Journal  
  Volume 462 Issue Pages 142217  
  Keywords (up) A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Given the ecological problems associated to the CO2 emissions of fossil fuels, plasma technology has gained

interest for conversion of CO2 into value-added products. Microwave plasmas operating at atmospheric pressure

have proven to be especially interesting, due to the high gas temperatures inside the reactor (i.e. up to 6000 K)

allowing for efficient thermal dissociation of CO2 into CO and O2. However, the performance of these high

temperature plasmas is limited by recombination of CO back into CO2 once the gas cools down in the afterglow.

In this work, we computationally investigated several quenching nozzles, developed and experimentally tested

by Hecimovic et al., [1] for their ability to quickly cool the gas after the plasma, thereby quenching the CO

recombination reactions. Using a 3D computational fluid dynamics model and a quasi-1D chemical kinetics

model, we reveal that a reactor without nozzle lacks gas mixing between hot gas in the center and cold gas near

the reactor walls. Especially at low flow rates, where there is an inherent lack of convective cooling due to the

low gas flow velocity, the temperature in the afterglow remains high (between 2000 and 3000 K) for a relatively

long time (in the 0.1 s range). As shown by our quasi-1D chemical kinetics model, this results in a important loss

of CO due to recombination reactions. Attaching a nozzle in the effluent of the reactor induces fast gas quenching

right after the plasma. Indeed, it introduces (i) more convective cooling by forcing cool gas near the walls to mix

with hot gas in the center of the reactor, as well as (ii) more conductive cooling through the water-cooled walls of

the nozzle. Our model shows that gas quenching and the suppression of recombination reactions have more

impact at low flow rates, where recombination is the most limiting factor in the conversion process.		  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000962382600001 Publication Date 2023-03-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1385-8947 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 15.1 Times cited Open Access OpenAccess  
  Notes This research was supported by the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023), 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 through long-term structural funding (Methusalem). 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: 15.1; 2023 IF: 6.216  
  Call Number PLASMANT @ plasmant @c:irua:195889 Serial 7259  
Permanent link to this record
 
 
Author Bal, K.M.; Neyts, E.C. url  doi
openurl 
  Title Extending and validating bubble nucleation rate predictions in a Lennard-Jones fluid with enhanced sampling methods and transition state theory Type A1 Journal article
  Year 2022 Publication Journal Of Chemical Physics Abbreviated Journal J Chem Phys  
  Volume 157 Issue 18 Pages 184113-10  
  Keywords (up) A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract We calculate bubble nucleation rates in a Lennard-Jones fluid through explicit molecular dynamics simulations. Our approach-based on a recent free energy method (dubbed reweighted Jarzynski sampling), transition state theory, and a simple recrossing correction-allows us to probe a fairly wide range of rates in several superheated and cavitation regimes in a consistent manner. Rate predictions from this approach bridge disparate independent literature studies on the same model system. As such, we find that rate predictions based on classical nucleation theory, direct brute force molecular dynamics simulations, and seeding are consistent with our approach and one another. Published rates derived from forward flux sampling simulations are, however, found to be outliers. This study serves two purposes: First, we validate the reliability of common modeling techniques and extrapolation approaches on a paradigmatic problem in materials science and chemical physics. Second, we further test our highly generic recipe for rate calculations, and establish its applicability to nucleation processes.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000885260600002 Publication Date 2022-11-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-9606 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.4 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 4.4  
  Call Number UA @ admin @ c:irua:192076 Serial 7266  
Permanent link to this record
 
 
Author Tchakoua, T.; Gerrits, N.; Smeets, E.W.F.; Kroes, G.-J. url  doi
openurl 
  Title SBH17 : benchmark database of barrier heights for dissociative chemisorption on transition metal surfaces Type A1 Journal article
  Year 2023 Publication Journal of chemical theory and computation Abbreviated Journal  
  Volume 19 Issue 1 Pages 245-270  
  Keywords (up) A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Accurate barriers for rate controlling elementary reactions on metal surfaces are key to understanding, controlling, and predicting the rate of heterogeneously catalyzed processes. While barrier heights for gas phase reactions have been extensively benchmarked, dissociative chemisorption barriers for the reactions of molecules on metal surfaces have received much less attention. The first database called SBH10 and containing 10 entries was recently constructed based on the specific reaction parameter approach to density functional theory (SRP-DFT) and experimental results. We have now constructed a new and improved database (SBH17) containing 17 entries based on SRP-DFT and experiments. For this new SBH17 benchmark study, we have tested three algorithms (high, medium, and light) for calculating barrier heights for dissociative chemisorption on metals, which we have named for the amount of computational effort involved in their use. We test the performance of 14 density functionals at the GGA, GGA+vdW-DF, and meta-GGA rungs. Our results show that, in contrast with the previous SBH10 study where the BEEF-vdW-DF2 functional seemed to be most accurate, the workhorse functional PBE and the MS2 density functional are the most accurate of the GGA and meta-GGA functionals tested. Of the GGA+vdW functionals tested, the SRP32-vdW-DF1 functional is the most accurate. Additionally, we found that the medium algorithm is accurate enough for assessing the performance of the density functionals tested, while it avoids geometry optimizations of minimum barrier geometries for each density functional tested. The medium algorithm does require metal lattice constants and interlayer distances that are optimized separately for each functional. While these are avoided in the light algorithm, this algorithm is found not to give a reliable description of functional performance. The combination of relative ease of use and demonstrated reliability of the medium algorithm will likely pave the way for incorporation of the SBH17 database in larger databases used for testing new density functionals and electronic structure methods.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000903286100001 Publication Date 2022-12-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1549-9618 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 5.5 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 5.5; 2023 IF: 5.245  
  Call Number UA @ admin @ c:irua:193426 Serial 7274  
Permanent link to this record
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