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| Author | Engelmann, Y.; Mehta, P.; Neyts, E.C.; Schneider, W.F.; Bogaerts, A. | ||||
| Title | Predicted Influence of Plasma Activation on Nonoxidative Coupling of Methane on Transition Metal Catalysts | Type | A1 Journal article | ||
| Year | 2020 | Publication | Acs Sustainable Chemistry & Engineering | Abbreviated Journal | Acs Sustain Chem Eng |
| Volume | 8 | Issue | 15 | Pages | 6043-6054 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT) | ||||
| Abstract | The combination of catalysis and nonthermal plasma holds promise for enabling difficult chemical conversions. The possible synergy between both depends strongly on the nature of the reactive plasma species and the catalyst material. In this paper, we show how vibrationally excited species and plasma-generated radicals interact with transition metal catalysts and how changing the catalyst material can improve the conversion rates and product selectivity. We developed a microkinetic model to investigate the impact of vibrational excitations and plasma-generated radicals on the nonoxidative coupling of methane over transition metal surfaces. We predict a significant increase in ethylene formation for vibrationally excited methane. Plasma-generated radicals have a stronger impact on the turnover frequencies with high selectivity toward ethylene on noble catalysts and mixed selectivity on non-noble catalysts. In general, we show how the optimal catalyst material depends on the desired products as well as the plasma conditions. | ||||
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| Language | Wos | 000526884000025 | Publication Date | 2020-04-20 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2168-0485 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 8.4 | Times cited | Open Access | ||
| Notes | Herculesstichting; University of Notre Dame; Universiteit Antwerpen; Division of Engineering Education and Centers, EEC-1647722 ; We would like to thank Tom Butterworth for his work on methane vibrational distribution functions (VDF) and for sharing his thoughts and experiences on this matter, specifically regarding the VDF of the degenerate modes of methane. We ACS Sustainable Chemistry & Engineering pubs.acs.org/journal/ascecg Research Article https://dx.doi.org/10.1021/acssuschemeng.0c00906 ACS Sustainable Chem. Eng. 2020, 8, 6043−6054 6052 also acknowledge financial support from the DOC-PRO3 and the TOP-BOF projects of the University of Antwerp. This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (Department EWI), and the University of Antwerp. Support for W.F.S. was provided by the National Science Foundation under cooperative agreement no. EEC-1647722, an Engineering Research Center for the Innovative and Strategic Transformation of Alkane Resources (CISTAR). P.M. acknowledges support through the Eilers Graduate Fellowship of the University of Notre Dame. | Approved | Most recent IF: 8.4; 2020 IF: 5.951 | ||
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PLASMANT @ plasmant @c:irua:169228 | Serial | 6366 | ||
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| Author | Jafarzadeh, A.; Bal, K.M.; Bogaerts, A.; Neyts, E.C. | ||||
| Title | Activation of CO2on Copper Surfaces: The Synergy between Electric Field, Surface Morphology, and Excess Electrons | Type | A1 Journal article | ||
| Year | 2020 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
| Volume | 124 | Issue | 12 | Pages | 6747-6755 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this work, we use density functional theory calculations to study the combined effect of external electric fields, surface morphology, and surface charge on CO2 activation over Cu(111), Cu(211), Cu(110), and Cu(001) surfaces. We observe that the binding energy of the CO2 molecule on Cu surfaces increases significantly upon increasing the applied electric field strength. In addition, rougher surfaces respond more effectively to the presence of the external electric field toward facilitating the formation of a carbonate-like CO2 structure and the transformation of the most stable adsorption mode from physisorption to chemisorption. The presence of surface charges further strengthens the electric field effect and consequently causes an improved bending of the CO2 molecule and C−O bond length elongation. On the other hand, a net charge in the absence of an externally applied electric field shows only a marginal effect on CO2 binding. The chemisorbed CO2 is more stable and further activated when the effects of an external electric field, rough surface, and surface charge are combined. These results can help to elucidate the underlying factors that control CO2 activation in heterogeneous and plasma catalysis, as well as in electrochemical processes. | ||||
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| Language | Wos | 000526396900030 | Publication Date | 2020-03-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.7 | Times cited | Open Access | ||
| Notes | Bijzonder Onderzoeksfonds, 32249 ; The financial support from the TOP research project of the Research Fund of the University of Antwerp (grant ID: 32249) is highly acknowledged by the authors. The computational resources used in this study were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Governmentdepartment EWI. | Approved | Most recent IF: 3.7; 2020 IF: 4.536 | ||
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PLASMANT @ plasmant @c:irua:168606 | Serial | 6361 | ||
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| Author | Bogaerts, A. | ||||
| Title | Modeling plasmas in analytical chemistry—an example of cross-fertilization | Type | A1 Journal article | ||
| Year | 2020 | Publication | Analytical And Bioanalytical Chemistry | Abbreviated Journal | Anal Bioanal Chem |
| Volume | 412 | Issue | 24 | Pages | 6059-6083 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | This paper gives an overview of the modeling work developed in our group in the last 25 years for various plasmas used in analytical spectrochemistry, i.e., glow discharges (GDs), inductively coupled plasmas (ICPs), and laser ablation (LA) for sample introduction in the ICP and for laser-induced breakdown spectroscopy (LIBS). The modeling approaches are briefly presented, which are different for each case, and some characteristic results are illustrated. These plasmas are used not only in analytical chemistry but also in other applications, and the insights obtained in these other fields were quite helpful for us to develop models for the analytical plasmas. Likewise, there is now a huge interest in plasma–liquid interaction, atmospheric pressure glow discharges (APGDs), and dielectric barrier discharges (DBDs) for environmental, medical, and materials applications of plasmas. The insights obtained in these fields are also very relevant for ambient desorption/ionization sources and for liquid sampling, which are nowadays very popular in analytical chemistry, and they could be very helpful in developing models for these sources as well. | ||||
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| Language | Wos | 000522701700005 | Publication Date | 2020-03-31 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1618-2642 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.3 | Times cited | Open Access | ||
| Notes | M. Aghaei, Z. Chen, D. Autrique, T. Martens, and P. Heirman are gratefully acknowledged for their valuable efforts in the model developments illustrated in this paper. | Approved | Most recent IF: 4.3; 2020 IF: 3.431 | ||
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PLASMANT @ plasmant @c:irua:168600 | Serial | 6412 | ||
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| Author | Heijkers, S.; Aghaei, M.; Bogaerts, A. | ||||
| Title | Plasma-Based CH4Conversion into Higher Hydrocarbons and H2: Modeling to Reveal the Reaction Mechanisms of Different Plasma Sources | Type | A1 Journal article | ||
| Year | 2020 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
| Volume | 124 | Issue | 13 | Pages | 7016-7030 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Plasma is gaining interest for CH4 conversion into higher hydrocarbons and H2. However, the performance in terms of conversion and selectivity toward different hydrocarbons is different for different plasma types, and the underlying mechanisms are not yet fully understood. Therefore, we study here these mechanisms in different plasma sources, by means of a chemical kinetics model. The model is first validated by comparing the calculated conversions and hydrocarbon/H2 selectivities with experimental results in these different plasma types and over a wide range of specific energy input (SEI) values. Our model predicts that vibrational−translational nonequilibrium is negligible in all CH4 plasmas investigated, and instead, thermal conversion is important. Higher gas temperatures also lead to a more selective production of unsaturated hydrocarbons (mainly C2H2) due to neutral dissociation of CH4 and subsequent dehydrogenation processes, while three-body recombination reactions into saturated hydrocarbons (mainly C2H6, but also higher hydrocarbons) are dominant in low temperature plasmas. | ||||
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| Language | Wos | 000526328500007 | Publication Date | 2020-04-02 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.7 | Times cited | Open Access | OpenAccess | |
| Notes | Universiteit Antwerpen; Vlaamse regering; Fonds Wetenschappelijk Onderzoek, G.0383.16N ; H2020 European Research Council, 810182 ; We acknowledge financial support from the Fund for Scientific Research, Flanders (FWO; Grant No. G.0383.16N), the Methusalem Grant, 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). This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. | Approved | Most recent IF: 3.7; 2020 IF: 4.536 | ||
| Call Number |
PLASMANT @ plasmant @c:irua:168096 | Serial | 6358 | ||
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| Author | Slaets, J.; Aghaei, M.; Ceulemans, S.; Van Alphen, S.; Bogaerts, A. | ||||
| Title | CO2and CH4conversion in “real” gas mixtures in a gliding arc plasmatron: how do N2and O2affect the performance? | Type | A1 Journal article | ||
| Year | 2020 | Publication | Green Chemistry | Abbreviated Journal | Green Chem |
| Volume | 22 | Issue | 4 | Pages | 1366-1377 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this paper we study dry reforming of methane (DRM) in a gliding arc plasmatron (GAP) in the presence of N<sub>2</sub>and O<sub>2</sub>. N<sub>2</sub>is added to create a stable plasma at equal fractions of CO<sub>2</sub>and CH<sub>4</sub>, and because emissions from industrial plants typically contain N<sub>2</sub>, while O<sub>2</sub>is added to enhance the process. We test different gas mixing ratios to evaluate the conversion and energy cost. We obtain conversions between 31 and 52% for CO<sub>2</sub>and between 55 and 99% for CH<sub>4</sub>, with total energy costs between 3.4 and 5.0 eV per molecule, depending on the gas mixture. This is very competitive when benchmarked with the literature. In addition, we present a chemical kinetics model to obtain deeper insight in the underlying plasma chemistry. This allows determination of the major reaction pathways to convert CO<sub>2</sub>and CH<sub>4</sub>, in the presence of O<sub>2</sub>and N<sub>2</sub>, into CO and H<sub>2</sub>. We show that N<sub>2</sub>assists in the CO<sub>2</sub>conversion, but part of the applied energy is also wasted in N<sub>2</sub>excitation. Adding O<sub>2</sub>enhances the CH<sub>4</sub>conversion, and lowers the energy cost, while the CO<sub>2</sub>conversion remains constant, and only slightly drops at the highest O<sub>2</sub>fractions studied, when CH<sub>4</sub>is fully oxidized into CO<sub>2</sub>. | ||||
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| Language | Wos | 000518034000032 | Publication Date | 2020-01-30 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9262 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 9.8 | Times cited | Open Access | OpenAccess | |
| Notes | H2020 European Research Council, 810182 ; Fonds Wetenschappelijk Onderzoek, GoF9618n 12M7118N ; We acknowledge 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), the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023), and the FWO postdoctoral fellowship of M. A. (Grant number 12M7118N). This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. | Approved | Most recent IF: 9.8; 2020 IF: 9.125 | ||
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PLASMANT @ plasmant @c:irua:167136 | Serial | 6339 | ||
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| Author | Cordeiro, R.M.; Yusupov, M.; Razzokov, J.; Bogaerts, A. | ||||
| Title | Parametrization and Molecular Dynamics Simulations of Nitrogen Oxyanions and Oxyacids for Applications in Atmospheric and Biomolecular Sciences | Type | A1 Journal article | ||
| Year | 2020 | Publication | Journal Of Physical Chemistry B | Abbreviated Journal | J Phys Chem B |
| Volume | 124 | Issue | 6 | Pages | 1082-1089 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Nitrogen oxyanions and oxyacids are important agents in atmospheric chemistry and medical biology. Although their chemical behavior in solution is relatively well understood, they may behave very differently at the water/air interface of atmospheric aerosols or at the membrane/water interface of cells. Here, we developed a fully classical model for molecular dynamics simulations of NO3−, NO2−, HNO3, and HNO2 in the framework of the GROMOS 53A6 and 54A7 force field versions. The model successfully accounted for the poorly structured solvation shell and ion pairing tendency of NO3−. Accurate pure-liquid properties and hydration free energies were obtained for the oxyacids. Simulations at the water/air interface showed a local enrichment of HNO3 and depletion of NO3−. The effect was discussed in light of earlier spectroscopic data and ab initio calculations, suggesting that HNO3 behaves as a weaker acid at the surface of water. Our model will hopefully allow for efficient and accurate simulations of nitrogen oxyanions and oxyacids in solution and at microheterogeneous interface environments. | ||||
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| Language | Wos | 000512222500015 | Publication Date | 2020-02-13 | |
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| ISSN | 1520-6106 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.3 | Times cited | Open Access | ||
| Notes | We thank Universidade Federal do ABC for providing the computational resources needed for completion of this work. This study was financed in part by the Coordenaçaõ de Aperfeiçoamento de Pessoal de Nı ́vel Superior – Brasil (CAPES) – Finance Code 001. | Approved | Most recent IF: 3.3; 2020 IF: 3.177 | ||
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PLASMANT @ plasmant @c:irua:166488 | Serial | 6340 | ||
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| Author | Bal, K.M.; Bogaerts, A.; Neyts, E.C. | ||||
| Title | Ensemble-Based Molecular Simulation of Chemical Reactions under Vibrational Nonequilibrium | Type | A1 Journal article | ||
| Year | 2020 | Publication | Journal Of Physical Chemistry Letters | Abbreviated Journal | J Phys Chem Lett |
| Volume | 11 | Issue | 2 | Pages | 401-406 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We present an approach to incorporate the effect of vibrational nonequilibrium in molecular dynamics (MD) simulations. A perturbed canonical ensemble, in which selected modes are excited to higher temperature while all others remain equilibrated at low temperature, is simulated by applying a specifically tailored bias potential. Our method can be readily applied to any (classical or quantum mechanical) MD setup at virtually no additional computational cost and allows the study of reactions of vibrationally excited molecules in nonequilibrium environments such as plasmas. In combination with enhanced sampling methods, the vibrational efficacy and mode selectivity of vibrationally stimulated reactions can then be quantified in terms of chemically relevant observables, such as reaction rates and apparent free energy barriers. We first validate our method for the prototypical hydrogen exchange reaction and then show how it can capture the effect of vibrational excitation on a symmetric SN2 reaction and radical addition on CO2. | ||||
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| Language | Wos | 000508473400008 | Publication Date | 2020-01-16 | |
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| ISSN | 1948-7185 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 5.7 | Times cited | Open Access | ||
| Notes | Universiteit Antwerpen; Fonds Wetenschappelijk Onderzoek, 12ZI420N ; Departement Economie, Wetenschap en Innovatie van de Vlaamse Overheid; K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation − Flanders), Grant 12ZI420N, and through a TOP-BOF research project of the University of Antwerp. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government− department EWI. | Approved | Most recent IF: 5.7; 2020 IF: 9.353 | ||
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PLASMANT @ plasmant @c:irua:165587 | Serial | 5442 | ||
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| Author | Van Alphen, S.; Vermeiren, V.; Butterworth, T.; van den Bekerom, D.C.M.; van Rooij, G.J.; Bogaerts, A. | ||||
| Title | Power Pulsing To Maximize Vibrational Excitation Efficiency in N2Microwave Plasma: A Combined Experimental and Computational Study | Type | A1 Journal article | ||
| Year | 2020 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
| Volume | 124 | Issue | 3 | Pages | 1765-1779 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Plasma is gaining increasing interest for N2 fixation, being a flexible, electricity-driven alternative for the current conventional fossil fuel-based N2 fixation processes. As the vibrational-induced dissociation of N2 is found to be an energy-efficient pathway to acquire atomic N for the fixation processes, plasmas that are in vibrational nonequilibrium seem promising for this application. However, an important challenge in using nonequilibrium plasmas lies in preventing vibrational−translational (VT) relaxation processes, in which vibrational energy crucial for N2 dissociation is lost to gas heating. We present here both experimental and modeling results for the vibrational and gas temperature in a microsecond-pulsed microwave (MW) N2 plasma, showing how power pulsing can suppress this unfavorable VT relaxation and achieve a maximal vibrational nonequilibrium. By means of our kinetic model, we demonstrate that pulsed plasmas take advantage of the long time scale on which VT processes occur, yielding a very pronounced nonequilibrium over the whole N2 vibrational ladder. Additionally, the effect of pulse parameters like the pulse frequency and pulse width are investigated, demonstrating that the advantage of pulsing to inhibit VT relaxation diminishes for high pulse frequencies (around 7000 kHz) and long power pulses (above 400 μs). Nevertheless, all regimes studied here demonstrate a clear vibrational nonequilibrium while only requiring a limited power-on time, and thus, we may conclude that a pulsed plasma seems very interesting for energyefficient vibrational excitation. | ||||
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| Language | Wos | 000509438600001 | Publication Date | 2020-01-23 | |
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| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.7 | Times cited | Open Access | ||
| Notes | Fonds Wetenschappelijk Onderzoek, 30505023 GoF9618n ; This research was supported by the Excellence of Science FWO-FNRS project (FWO Grant ID GoF9618n, EOS ID 30505023). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. | Approved | Most recent IF: 3.7; 2020 IF: 4.536 | ||
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PLASMANT @ plasmant @c:irua:165586 | Serial | 5443 | ||
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| Author | Oliveira, M.C.; Yusupov, M.; Bogaerts, A.; Cordeiro, R.M. | ||||
| Title | Molecular dynamics simulations of mechanical stress on oxidized membranes | Type | A1 Journal article | ||
| Year | 2019 | Publication | Biophysical chemistry | Abbreviated Journal | Biophys Chem |
| Volume | 254 | Issue | Pages | 106266 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Biomembranes are under constant attack of free radicals that may lead to lipid oxidation in conditions of oxidative stress. The products generated during lipid oxidation are responsible for structural and dynamical changes which may jeopardize the membrane function. For instance, the local rearrangements of oxidized lipid molecules may induce membrane rupture. In this study, we investigated the effects of mechanical stress on oxidized phospholipid bilayers (PLBs). Model bilayers were stretched until pore formation (or poration) using nonequilibrium molecular dynamics simulations. We studied single-component homogeneous membranes composed of lipid oxidation products, as well as two-component heterogeneous membranes with coexisting native and oxidized domains. In homogeneous membranes, the oxidation products with —OH and —OOH groups reduced the areal strain required for pore formation, whereas the oxidation product with ]O group behaved similarly to the native membrane. In heterogeneous membranes composed of oxidized and non-oxidized domains, we tested the hypothesis according to which poration may be facilitated at the domain interface region. However, results were inconclusive due to their large statistical variance and sensitivity to simulation setup parameters. We pointed out important technical issues that need to be considered in future simulations of mechanically-induced poration of heterogeneous membranes. This research is of interest for photodynamic therapy and plasma medicine, because ruptured and intact plasma membranes are experimentally considered hallmarks of necrotic and apoptotic cell death. | ||||
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| Language | Wos | 000502890900015 | Publication Date | 2019-09-13 | |
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| ISSN | 0301-4622 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.402 | Times cited | Open Access | ||
| Notes | São Paulo Research Foundation, 2012/50680-5 ; National Counsel of Technological and Scientific Development, 459270/2014-1 ; We are thankful for the financial support received from the São Paulo Research Foundation (FAPESP) (grant no. 2012/50680-5) and from the National Counsel of Technological and Scientific Development (CNPq) (grant no. 459270/2014-1). MCO acknowledges UFABC for the Master's scholarship granted. | Approved | Most recent IF: 2.402 | ||
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PLASMANT @ plasmant @c:irua:163477 | Serial | 5374 | ||
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| Author | Ghasemitarei, M.; Yusupov, M.; Razzokov, J.; Shokri, B.; Bogaerts, A. | ||||
| Title | Effect of oxidative stress on cystine transportation by xC‾ antiporter | Type | A1 Journal article | ||
| Year | 2019 | Publication | Archives of biochemistry and biophysics | Abbreviated Journal | Arch Biochem Biophys |
| Volume | 674 | Issue | Pages | 108114 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We performed computer simulations to investigate the effect of oxidation on the extracellular cystine (CYC) uptake by the xC− antiporter. The latter is important for killing of cancer cells. Specifically, applying molecular dynamics (MD) simulations we studied the transport of CYC across xCT, i.e., the light subunit of the xC− antiporter, in charge of bidirectional transport of CYC and glutamate. We considered the outward facing (OF) configuration of xCT, and to study the effect of oxidation, we modified the Cys327 residue, located in the vicinity of the extracellular milieu, to cysteic acid (CYO327). Our computational results showed that oxidation of Cys327 results in a free energy barrier for CYC translocation, thereby blocking the access of CYC to the substrate binding site of the OF system. The formation of the energy barrier was found to be due to the conformational changes in the channel. Analysis of the MD trajectories revealed that the reorganization of the side chains of the Tyr244 and CYO327 residues play a critical role in the OF channel blocking. Indeed, the calculated distance between Tyr244 and either Cys327 or CYO327 showed a narrowing of the channel after oxidation. The obtained free energy barrier for CYC translocation was found to be 33.9kJmol−1, indicating that oxidation of Cys327, by e.g., cold atmospheric plasma, is more effective in inhibiting the xC− antiporter than in the mutation of this amino acid to Ala (yielding a barrier of 32.4kJmol−1). The inhibition of the xC− antiporter may lead to Cys starvation in some cancer cells, eventually resulting in cancer cell death. | ||||
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| Language | Wos | 000525439700011 | Publication Date | 2019-09-23 | |
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| ISSN | 0003-9861 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.165 | Times cited | Open Access | ||
| Notes | Ministry of Science, Research and Technology of Iran; University of Antwerp; Research Foundation − Flanders, 1200219N ; Universiteit Antwerpen; Hercules Foundation; Flemish Government; UA; M. G. acknowledges funding from the Ministry of Science, Research and Technology of Iran and from the University of Antwerp in Belgium. M. Y. gratefully acknowledges financial support from the Research Foundation − Flanders (FWO), grant number 1200219N. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. Finally, we thank A. S. Mashayekh Esfehan and A. Mohseni for their important comments on the manuscript. | Approved | Most recent IF: 3.165 | ||
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PLASMANT @ plasmant @c:irua:163474 | Serial | 5372 | ||
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| Author | Vermeiren, V.; Bogaerts, A. | ||||
| Title | Improving the Energy Efficiency of CO2Conversion in Nonequilibrium Plasmas through Pulsing | Type | A1 Journal article | ||
| Year | 2019 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 123 | Issue | 29 | Pages | 17650-17665 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Nonequilibrium plasmas offer a pathway for energy-efficient CO2 conversion through vibrationally induced dissociation. However, the efficiency of this pathway is limited by a rise in gas temperature, which increases vibrational−translational (VT) relaxation and quenches the vibrational levels. Therefore, we investigate here the effect of plasma pulsing on the VT nonequilibrium and on the CO2 conversion by means of a zerodimensional chemical kinetics model, with self-consistent gas temperature calculation. Specifically, we show that higher energy efficiencies can be reached by correctly tuning the plasma pulse and interpulse times. The ideal plasma pulse time corresponds to the time needed to reach the highest vibrational temperature. In addition, the highest energy efficiencies are obtained with long interpulse times, that is, ≥0.1 s, in which the gas temperature can entirely drop to room temperature. Furthermore, additional cooling of the reactor walls can give higher energy efficiencies at shorter interpulse times of 1 ms. Finally, our model shows that plasma pulsing can significantly improve the energy efficiency at low reduced electric fields (50 and 100 Td, typical for microwave and gliding arc plasmas) and intermediate ionization degrees (5 × 10−7 and 10−6). | ||||
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| Language | Wos | 000477785000003 | Publication Date | 2019-07-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 1 | Open Access | |
| Notes | Fonds Wetenschappelijk Onderzoek, G.0383.16N ; This research was supported by the FWO project (grant G.0383.16N). 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 like to thank N. Britun (ChIPS) for the interesting discussions. | Approved | Most recent IF: 4.536 | ||
| Call Number |
PLASMANT @ plasmant @c:irua:161621 | Serial | 5289 | ||
| Permanent link to this record | |||||
| Author | Gorbanev, Y.; Privat-Maldonado, A.; Bogaerts, A. | ||||
| Title | Analysis of Short-Lived Reactive Species in Plasma–Air–Water Systems: The Dos and the Do Nots | Type | A1 Journal Article | ||
| Year | 2018 | Publication | Analytical Chemistry | Abbreviated Journal | Anal Chem |
| Volume | 90 | Issue | 22 | Pages | 13151-13158 |
| Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | This Feature addresses the analysis of the reactive species generated by nonthermal atmospheric pressure plasmas, which are widely employed in industrial and biomedical research, as well as first clinical applications. We summarize the progress in detection of plasma-generated short-lived reactive oxygen and nitrogen species in aqueous solutions, discuss the potential and limitations of various analytical methods in plasma−liquid systems, and provide an outlook on the possible future research goals in development of short-lived reactive species analysis methods for a general nonspecialist audience. |
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000451246100002 | Publication Date | 2018-11-20 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0003-2700 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.32 | Times cited | 17 | Open Access | Not_Open_Access |
| Notes | European Commission, 743151 ; This work was supported by the European Marie Sklodowska- Curie Individual Fellowship within Horizon2020 (“LTPAM”, Grant No. 743151). | Approved | Most recent IF: 6.32 | ||
| Call Number |
PLASMANT @ plasmant @c:irua:156301 | Serial | 5152 | ||
| Permanent link to this record | |||||
| Author | Vermeiren, V.; Bogaerts, A. | ||||
| Title | Supersonic Microwave Plasma: Potential and Limitations for Energy-Efficient CO2Conversion | Type | A1 Journal Article | ||
| Year | 2018 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
| Volume | 122 | Issue | 45 | Pages | 25869-25881 |
| Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Supersonic flows provide a high thermodynamic nonequilibrium, which is crucial for energy-efficient conversion of CO 2 in microwave plasmas and are therefore of great interest. However, the effect of the flow on the chemical reactions is poorly understood. In this work, we present a combined flow and plasma chemical kinetics model of a microwave CO 2 plasma in a Laval nozzle setup. The effects of the flow field on the different dissociation and recombination mechanisms, the vibrational distribution, and the vibrational transfer mechanism are discussed. In addition, the effect of experimental parameters, like position of power deposition, outlet pressure, and specific energy input, on the CO 2 conversion and energy efficiency is examined. The short residence time of the gas in the plasma region, the shockwave, and the maximum critical heat, and thus power, that can be added to the flow to avoid thermal choking are the main obstacles to reaching high energy efficiencies. |
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| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000451101400016 | Publication Date | 2018-11-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 5 | Open Access | Not_Open_Access |
| Notes | Fonds Wetenschappelijk Onderzoek, G.0383.16N ; | Approved | Most recent IF: 4.536 | ||
| Call Number |
PLASMANT @ plasmant @c:irua:155412 | Serial | 5070 | ||
| Permanent link to this record | |||||
| Author | Fuchs, J.; Aghaei, M.; Schachel, T.D.; Sperling, M.; Bogaerts, A.; Karst, U. | ||||
| Title | Impact of the Particle Diameter on Ion Cloud Formation from Gold Nanoparticles in ICPMS | Type | A1 Journal article | ||
| Year | 2018 | Publication | Analytical chemistry | Abbreviated Journal | Anal Chem |
| Volume | 90 | Issue | 17 | Pages | 10271-10278 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The unique capabilities of microsecond dwell time (DT) single-particle inductively coupled plasma mass spectrometry (spICPMS) were utilized to characterize the cloud of ions generated from the introduction of suspensions of gold nanoparticles (AuNPs) into the plasma. A set of narrowly distributed particles with diameters ranging from 15.4 to 100.1 nm was synthesized and characterized according to established protocols. Statistically significant numbers of the short transient spICPMS events were evaluated by using 50 μs DT for their summed intensity, maximum intensity, and duration, of which all three were found to depend on the particle diameter. The summed intensity increases from 10 to 1661 counts and the maximum intensity from 6 to 309 counts for AuNPs with diameters from 15.4 to 83.2 nm. The event duration rises from 322 to 1007 μs upon increasing AuNP diameter. These numbers represent a comprehensive set of key data points of the ion clouds generated in ICPMS from AuNPs. The extension of event duration is of high interest to appoint the maximum possible particle number concentration at which separation of consecutive events in spICPMS can still be achieved. Moreover, the combined evaluation of all above-mentioned ion cloud characteristics can explain the regularly observed prolonged single-particle events. The transport and ionization behavior of AuNPs in the ICP was also computationally modeled to gain insight into the size-dependent signal generation. The simulated data reveals that the plasma temperature, and therefore the point of ionization of the particles, is the same for all diameters. However, the maximum number density of Au+, as well as the extent of the ion cloud, depends on the particle diameter, in agreement with the experimental data, and it provides an adequate explanation for the observed ion cloud characteristics. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000444060600028 | Publication Date | 2018-09-04 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0003-2700 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.32 | Times cited | 5 | Open Access | OpenAccess |
| Notes | We thank Dr. Harald Rösner from the Institute of Materials Physics of the University of Münster for the TEM imaging. | Approved | Most recent IF: 6.32 | ||
| Call Number |
PLASMANT @ plasmant @c:irua:153651 | Serial | 5057 | ||
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| Author | Li, K.; Liu, J.-L.; Li, X.-S.; Lian, H.-Y.; Zhu, X.; Bogaerts, A.; Zhu, A.-M. | ||||
| Title | Novel power-to-syngas concept for plasma catalytic reforming coupled with water electrolysis | Type | A1 Journal article | ||
| Year | 2018 | Publication | Chemical engineering journal | Abbreviated Journal | Chem Eng J |
| Volume | 353 | Issue | Pages | 297-304 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We propose a novel Power to Synthesis Gas (P2SG) approach, composed of two high-efficiency and renewable electricity-driven units, i.e., plasma catalytic reforming (PCR) and water electrolysis (WE), to produce high quality syngas from CH4, CO2 and H2O. As WE technology is already commercial, we mainly focus on the PCR unit, consisting of gliding arc plasma and Ni-based catalyst, for oxidative dry reforming of methane. An energy efficiency of 78.9% and energy cost of 1.0 kWh/Nm3 at a CH4 conversion of 99% and a CO2 conversion of 79% are obtained. Considering an energy efficiency of 80% for WE, the P2SG system yields an overall energy efficiency of 79.3% and energy cost of 1.8 kWh/Nm3. High-quality syngas is produced without the need for posttreatment units, featuring the ideal stoichiometric number of 2, with concentration of 94.6 vol%, and a desired CO2 fraction of 1.9 vol% for methanol synthesis. The PCR unit has the advantage of fast response to adapting to fluctuation of renewable electricity, avoiding local hot spots in the catalyst bed and coking, in contrast to conventional catalytic processes. Moreover, pure O2 from the WE unit is directly utilized by the PCR unit for oxidative dry reforming of methane, and thus, no air separation unit, like in conventional processes, is required. This work demonstrates the viability of the P2SG approach for large-scale energy storage of renewable electricity via electricity-to-fuel conversion. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000441527900029 | Publication Date | 2018-07-20 | |
| 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 | 6.216 | Times cited | 7 | Open Access | OpenAccess |
| Notes | This project is supported by the National Natural Science Foundation of China (11705019, 11475041), the Fundamental Research Funds for the Central Universities (DUT16QY49, DUT16LK16) and the Fund for Scientific Research Flanders (FWO; grant G.0383.16N). | Approved | Most recent IF: 6.216 | ||
| Call Number |
PLASMANT @ plasmant @c:irua:153059 | Serial | 5049 | ||
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| Author | Huygh, S.; Bogaerts, A.; Bal, K.M.; Neyts, E.C. | ||||
| Title | High Coke Resistance of a TiO2Anatase (001) Catalyst Surface during Dry Reforming of Methane | Type | A1 Journal Article | ||
| Year | 2018 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
| Volume | 122 | Issue | 17 | Pages | 9389-9396 |
| Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | The resistance of a TiO2 anatase (001) surface to coke formation was studied in the context of dry reforming of methane using density functional theory (DFT) calculations. As carbon atoms act as precursors for coke formation, the resistance to coke formation can be measured by the carbon coverage of the surface. This is related to the stability of different CHx (x = 0−3) species and their rate of hydrogenation and dehydrogenation on the TiO2 surface. Therefore, we studied the reaction mechanisms and their corresponding rates as a function of the temperature for the dehydrogenation of the species on the surface. We found that the stabilities of C and CH are significantly lower than those of CH3 and CH2. The hydrogenation rates of the different species are significantly higher than the dehydrogenation rates in a temperature range of 300−1000 K. Furthermore, we found that dehydrogenation of CH3, CH2, and CH will only occur at appreciable rates starting from 600, 900, and 900 K, respectively. On the basis of these results, it is clear that the anatase (001) surface has a high coke resistance, and it is thus not likely that the surface will become poisoned by coke during dry reforming of methane. As the rate limiting step in dry reforming is the dissociative adsorption of CH4, we studied an alternative approach to thermal catalysis. We found that the temperature threshold for dry reforming is at least 700 K. This threshold temperature may be lowered by the use of plasma-catalysis, where the appreciable rates of adsorption of plasma-generated CHx radicals result in bypassing the rate limiting step of the reaction. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000431723700014 | Publication Date | 2018-05-03 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 1 | Open Access | OpenAccess |
| Notes | Federaal Wetenschapsbeleid, IAP/7 ; Fonds Wetenschappelijk Onderzoek, G.0217.14N ; Onderzoeksfonds, Universiteit Antwerpen, 32249 ; | Approved | Most recent IF: 4.536 | ||
| Call Number |
PLASMANT @ plasmant @c:irua:151529c:irua:152816 | Serial | 5000 | ||
| Permanent link to this record | |||||
| Author | Uytdenhouwen, Y.; Van Alphen, S.; Michielsen, I.; Meynen, V.; Cool, P.; Bogaerts, A. | ||||
| Title | A packed-bed DBD micro plasma reactor for CO 2 dissociation: Does size matter? | Type | A1 Journal article | ||
| Year | 2018 | Publication | Chemical engineering journal | Abbreviated Journal | Chem Eng J |
| Volume | 348 | Issue | Pages | 557-568 | |
| Keywords | A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | DBD plasma reactors are of great interest for environmental and energy applications, such as CO2 conversion, but they suffer from limited conversion and especially energy efficiency. The introduction of packing materials has been a popular subject of investigation in order to increase the reactor performance. Reducing the discharge gap of the reactor below one millimetre can enhance the plasma performance as well. In this work, we combine both effects and use a packed-bed DBD micro plasma reactor to investigate the influence of gap size reduction, in combination with a packing material, on the conversion and efficiency of CO2 dissociation. Packing materials used in this work were SiO2, ZrO2, and Al2O3 spheres as well as glass wool. The results are compared to a regular size reactor as a benchmark. Reducing the discharge gap can greatly increase the CO2 conversion, although at a lower energy efficiency. Adding a packing material further increases the conversion when keeping a constant residence time, but is greatly dependent on the material composition, gap and sphere size used. Maximum conversions of 50–55% are obtained for very long residence times (30 s and higher) in an empty reactor or with certain packing material combinations, suggesting a balance in CO2 dissociation and recombination reactions. The maximum energy efficiency achieved is 4.3%, but this is for the regular sized reactor at a short residence time (7.5 s). Electrical characterization is performed to reveal some trends in the electrical behaviour of the plasma upon reduction of the discharge gap and addition of a packing material. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000434467000055 | Publication Date | 2018-05-03 | |
| 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 | 6.216 | Times cited | 22 | Open Access | Not_Open_Access: Available from 03.05.2020 |
| Notes | We acknowledge financial support from the European Fund for Regional Development through the cross-border collaborative Interreg V program Flanders-the Netherlands (project EnOp), the Fund for Scientific Research (FWO; Grant Number: G.0254.14N) and an IOF-SBO (SynCO2Chem) project from the University of Antwerp. | Approved | Most recent IF: 6.216 | ||
| Call Number |
PLASMANT @ plasmant @c:irua:151238 | Serial | 4956 | ||
| Permanent link to this record | |||||
| Author | Wang, W.; Snoeckx, R.; Zhang, X.; Cha, M.S.; Bogaerts, A. | ||||
| Title | Modeling Plasma-based CO2and CH4Conversion in Mixtures with N2, O2, and H2O: The Bigger Plasma Chemistry Picture | Type | A1 Journal article | ||
| Year | 2018 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 122 | Issue | 16 | Pages | 8704-8723 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Because of the unique properties of plasma technology, its use in gas conversion applications is gaining significant interest around the globe. Plasma-based CO2 and CH4 conversion has become a major research area. Many investigations have already been performed regarding the single-component gases, that is, CO2 splitting and CH4 reforming, as well as for two-component mixtures, that is, dry reforming of methane (CO2/CH4), partial oxidation of methane (CH4/O2), artificial photosynthesis (CO2/H2O), CO2 hydrogenation (CO2/H2), and even first steps toward the influence of N2 impurities have been taken, that is, CO2/N2 and CH4/N2. In this Feature Article we briefly discuss the advances made in literature for these different steps from a plasma chemistry modeling point of view. Subsequently, we present a comprehensive plasma chemistry set, combining the knowledge gathered in this field so far and supported with extensive experimental data. This set can be used for chemical kinetics plasma modeling for all possible combinations of CO2, CH4, N2, O2, and H2O to investigate the bigger picture of the underlying plasmachemical pathways for these mixtures in a dielectric barrier discharge plasma. This is extremely valuable for the optimization of existing plasma-based CO2 conversion and CH4 reforming processes as well as for investigating the influence of N2, O2, and H2O on these processes and even to support plasma-based multireforming processes. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000431151200002 | Publication Date | 2018-04-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 28 | Open Access | OpenAccess |
| Notes | Federaal Wetenschapsbeleid, IAP/7 ; King Abdullah University of Science and Technology; H2020 Marie Sklodowska-Curie Actions, 657304 ; Fonds Wetenschappelijk Onderzoek, G.0217.14N G.0383.16N G.0254.14N ; | Approved | Most recent IF: 4.536 | ||
| Call Number |
PLASMANT @ plasmant @c:irua:150969 | Serial | 4922 | ||
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| Author | Heyne, M.H.; de Marneffe, J.-F.; Nuytten, T.; Meersschaut, J.; Conard, T.; Caymax, M.; Radu, I.; Delabie, A.; Neyts, E.C.; De Gendt, S. | ||||
| Title | The conversion mechanism of amorphous silicon to stoichiometric WS2 | Type | A1 Journal article | ||
| Year | 2018 | Publication | Journal of materials chemistry C : materials for optical and electronic devices | Abbreviated Journal | J Mater Chem C |
| Volume | 6 | Issue | 15 | Pages | 4122-4130 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The deposition of ultra-thin tungsten films and their related 2D chalcogen compounds on large area dielectric substrates by gas phase reactions is challenging. The lack of nucleation sites complicates the adsorption of W-related precursors and subsequent sulfurization usually requires high temperatures. We propose here a technique in which a thin solid amorphous silicon film is used as reductant for the gas phase precursor WF6 leading to the conversion to metallic W. The selectivity of the W conversion towards the underlying dielectric surfaces is demonstrated. The role of the Si surface preparation, the conversion temperature, and Si thickness on the formation process is investigated. Further, the in situ conversion of the metallic tungsten into thin stoichiometric WS2 is achieved by a cyclic approach based on WF6 and H2S pulses at the moderate temperature of 450 1C, which is much lower than usual oxide sulfurization processes. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000430538000036 | Publication Date | 2018-03-20 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2050-7526 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 5.256 | Times cited | 4 | Open Access | OpenAccess |
| Notes | This work was supported throughout a strategic fundamental research grant for M. H. by the agency Flanders innovation & entrepreneurship (VLAIO). | Approved | Most recent IF: 5.256 | ||
| Call Number |
PLASMANT @ plasmant @c:irua:150968 | Serial | 4921 | ||
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| Author | Bal, K.M.; Neyts, E.C. | ||||
| Title | Modelling molecular adsorption on charged or polarized surfaces: a critical flaw in common approaches | Type | A1 Journal article | ||
| Year | 2018 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 20 | Issue | 13 | Pages | 8456-8459 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | A number of recent computational material design studies based on density functional theory (DFT) calculations have put forward a new class of materials with electrically switchable chemical characteristics that can be exploited in the development of tunable gas storage and electrocatalytic applications. We find systematic flaws in almost every computational study of gas adsorption on polarized or charged surfaces, stemming from an improper and unreproducible treatment of periodicity, leading to very large errors of up to 3 eV in some cases. Two simple corrective procedures that lead to consistent results are proposed, constituting a crucial course correction to the research in the field. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000428779700007 | Publication Date | 2018-03-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.123 | Times cited | 8 | Open Access | OpenAccess |
| Notes | K. M. B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Research Foundation – Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government – department EWI. | Approved | Most recent IF: 4.123 | ||
| Call Number |
PLASMANT @ plasmant @c:irua:150357 | Serial | 4916 | ||
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| Author | Verlackt, C.C.W.; Van Boxem, W.; Bogaerts, A. | ||||
| Title | Transport and accumulation of plasma generated species in aqueous solution | Type | A1 Journal article | ||
| Year | 2018 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 20 | Issue | 10 | Pages | 6845-6859 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The interaction between cold atmospheric pressure plasma and liquids is receiving increasing attention for various applications. In particular, the use of plasma-treated liquids (PTL) for biomedical applications is of growing importance, in particular for sterilization and cancer treatment. However, insight into the underlying mechanisms of plasma–liquid interactions is still scarce. Here, we present a 2D fluid dynamics model for the interaction between a plasma jet and liquid water. Our results indicate that the formed reactive species originate from either the gas phase (with further solvation) or are formed at the liquid interface. A clear increase in the aqueous density of H2O2, HNO2/NO2- and NO3- is observed as a function of time, while the densities of O3, HO2/O2- and ONOOH/ONOO- are found to quickly reach a maximum due to chemical reactions in solution. The trends observed in our model correlate well with experimental observations from the literature. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000429286100009 | Publication Date | 2018-02-06 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.123 | Times cited | 35 | Open Access | OpenAccess |
| Notes | The authors thank Petr Luke`s (Institute of Plasma Physics AS CR, Czech Republic) and Yury Gorbanev (UAntwerp, group PLASMANT) for the fruitful discussions regarding the chemistry in the model and the plasma–liquid interactions. | Approved | Most recent IF: 4.123 | ||
| Call Number |
PLASMANT @ plasmant @c:irua:149557 | Serial | 4908 | ||
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| Author | Gorbanev, Y.; Verlackt, C.C.W.; Tinck, S.; Tuenter, E.; Foubert, K.; Cos, P.; Bogaerts, A. | ||||
| Title | Combining experimental and modelling approaches to study the sources of reactive species induced in water by the COST RF plasma jet | Type | A1 Journal article | ||
| Year | 2018 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 20 | Issue | 4 | Pages | 2797-2808 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The vast biomedical potential of cold atmospheric pressure plasmas (CAPs) is governed by the formation of reactive species. These biologically active species are formed upon the interaction of CAPs with the surroundings. In biological milieu, water plays an essential role. The development of biomedical CAPs thus requires understanding of the sources of the reactive species in aqueous media exposed to the plasma. This is especially important in case of the COST RF plasma jet, which is developed as a reference microplasma system. In this work, we investigated the formation of the OH radicals, H atoms and H2O2 in aqueous solutions exposed to the COST plasma jet. This was done by combining experimental and modelling approaches. The liquid phase species were analysed using UV-Vis spectroscopy and spin trapping with hydrogen isotopes and electron paramagnetic resonance (EPR) spectroscopy. The discrimination between the species formed from the liquid phase and the gas phase molecules was performed by EPR and 1H-NMR analyses of the liquid samples. The concentrations of the reactive species in the gas phase plasma were obtained using a zero-dimensional (0D) chemical kinetics computational model. A three-dimensional (3D) fluid dynamics model was developed to provide information on the induced humidity in the plasma effluent. The comparison of the experimentally obtained trends for the formation of the species as a function of the feed gas and effluent humidity with the modelling results suggest that all reactive species detected in our system are mostly formed in the gas phase plasma inside the COST jet, with minor amounts arising from the plasma effluent humidity. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000423505500066 | Publication Date | 2018-01-05 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.123 | Times cited | 23 | Open Access | OpenAccess |
| Notes | We are grateful to Volker Schulz-von der Gathen (Experimental Physics II: Application Oriented Plasma Physics, Ruhr-Universita¨t Bochum, Germany) for providing the COST RF plasma jet. We thank our colleagues at the University of Antwerp: Gilles Van Loon (Mechanical Workshop), Karen Leyssens (Research group PLASMANT), and Sylvia Dewilde (Department of Biomedical Sciences) for their help with the equipment. This work was funded by the European Marie Sklodowska-Curie Individual Fellowship ‘LTPAM’ within Horizon2020 (grant no. 657304). Stefan Tinck thanks the Fund for Scientific Research – Flanders (FWO) for supporting his work (grant no. 0880.212.840). | Approved | Most recent IF: 4.123 | ||
| Call Number |
PLASMANT @ plasmant @c:irua:148365 | Serial | 4808 | ||
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| Author | Wang, W.; Kim, H.-H.; Van Laer, K.; Bogaerts, A. | ||||
| Title | Streamer propagation in a packed bed plasma reactor for plasma catalysis applications | Type | A1 Journal article | ||
| Year | 2018 | Publication | Chemical engineering journal | Abbreviated Journal | Chem Eng J |
| Volume | 334 | Issue | Pages | 2467-2479 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | A packed bed dielectric barrier discharge (DBD) is widely used for plasma catalysis applications, but the exact plasma characteristics in between the packing beads are far from understood. Therefore, we study here these plasma characteristics by means of fluid modelling and experimental observations using ICCD imaging, for packing materials with different dielectric constants. Our study reveals that a packed bed DBD reactor in dry air at atmospheric pressure may show three types of discharges, i.e. positive restrikes, filamentary microdischarges, which can also be localized between two packing beads, and surface discharges (so-called surface ionization waves). Restrikes between the dielectric surfaces result in the formation of filamentary microdischarges, while surface charging creates electric field components parallel to the dielectric surfaces, leading to the formation of surface discharges. A transition in discharge mode occurs from surface discharges to local filamentary discharges between the packing beads when the dielectric constant of the packing rises from 5 to 1000. This may have implications for the efficiency of plasma catalytic gas treatment, because the catalyst activation may be limited by constraining the discharge to the contact points of the beads. The production of reactive species occurs most in the positive restrikes, the surface discharges and the local microdischarges in between the beads, and is less significant in the longer filamentary microdischarges. The faster streamer propagation and discharge development with higher dielectric constant of the packing beads leads to a faster production of reactive species. This study is of great interest for plasma catalysis, where packing beads with different dielectric constants are often used as supports for the catalytic materials. It allows us to better understand how different packing materials can influence the performance of packed bed plasma reactors for environmental applications. |
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| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000418533400246 | Publication Date | 2017-11-23 | |
| 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 | 6.216 | Times cited | 36 | Open Access | Not_Open_Access: Available from 10.01.2020 |
| Notes | We acknowledge financial support from the Fund for Scientific Research Flanders (FWO) (grant nos G.0217.14 N, G.0254.14 N and G.0383.16 N), the TOP-BOF project of the University of Antwerp, the European Marie Skłodowska-Curie Individual Fellowship “GlidArc” within Horizon2020 (Grant No. 657304) and the Institute for the Promotion of Innovation by Science and Technology in Flanders (IWT Flanders). This research was carried out in the framework of the network on Physical Chemistry of Plasma-Surface Interactions – Interuniversity Attraction Poles, phase VII (http://psi-iap7.ulb.ac.be/), and supported by the Belgian Science Policy Office (BELSPO). The calculations were carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. | Approved | Most recent IF: 6.216 | ||
| Call Number |
PLASMANT @ plasmant @c:irua:147864 | Serial | 4800 | ||
| Permanent link to this record | |||||
| Author | Heijkers, S.; Bogaerts, A. | ||||
| Title | CO2Conversion in a Gliding Arc Plasmatron: Elucidating the Chemistry through Kinetic Modeling | Type | A1 Journal article | ||
| Year | 2017 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 121 | Issue | 41 | Pages | 22644-22655 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | By means of chemical kinetics modeling, it is possible to elucidate the main dissociation mechanisms of CO2 in a gliding arc plasmatron (GAP). We obtain good agreement between the calculated and experimental conversions and energy efficiencies, indicating that the model can indeed be used to study the underlying mechanisms. The calculations predict that vibration-induced dissociation is the main dissociation mechanism of CO2, but it occurs mainly from the lowest vibrational levels because of fast thermalization of the vibrational distribution. Based on these findings, we propose ideas for improving the performance of the GAP, but testing of these ideas in the simulations reveals that they do not always lead to significant enhancement, because of other side effects, thus illustrating the complexity of the process. Nevertheless, the model allows more insight into the underlying mechanisms to be obtained and limitations to be identified. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000413617900007 | Publication Date | 2017-10-19 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 6 | Open Access | OpenAccess |
| Notes | Federaal Wetenschapsbeleid, IAP/7 ; Fonds Wetenschappelijk Onderzoek, G.0383.16N ; | Approved | Most recent IF: 4.536 | ||
| Call Number |
PLASMANT @ plasmant @c:irua:147436 | Serial | 4801 | ||
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| Author | Trenchev, G.; Kolev, S.; Wang, W.; Ramakers, M.; Bogaerts, A. | ||||
| Title | CO2Conversion in a Gliding Arc Plasmatron: Multidimensional Modeling for Improved Efficiency | Type | A1 Journal article | ||
| Year | 2017 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 121 | Issue | 44 | Pages | 24470-24479 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The gliding arc plasmatron (GAP) is a highly efficient atmospheric plasma source, which is very promising for CO2 conversion applications. To understand its operation principles and to improve its application, we present here comprehensive modeling results, obtained by means of computational fluid dynamics simulations and plasma modeling. Because of the complexity of the CO2 plasma, a full 3D plasma model would be computationally impractical. Therefore, we combine a 3D turbulent gas flow model with a 2D plasma and gas heating model in order to calculate the plasma parameters and CO2 conversion characteristics. In addition, a complete 3D gas flow and plasma model with simplified argon chemistry is used to evaluate the gliding arc evolution in space and time. The calculated values are compared with experimental data from literature as much as possible in order to validate the model. The insights obtained in this study are very helpful for improving the application of CO2 conversion, as they allow us to identify the limiting factors in the performance, based on which solutions can be provided on how to further improve the capabilities of CO2 conversion in the GAP. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000415140400014 | Publication Date | 2017-11-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | Open Access | OpenAccess | |
| Notes | H2020 Marie Sklodowska-Curie Actions, 657304 ; Fonds Wetenschappelijk Onderzoek, 11U5316N G038316N ; | Approved | Most recent IF: 4.536 | ||
| Call Number |
PLASMANT @ plasmant @c:irua:147193 | Serial | 4765 | ||
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| Author | Cleiren, E.; Heijkers, S.; Ramakers, M.; Bogaerts, A. | ||||
| Title | Dry Reforming of Methane in a Gliding Arc Plasmatron: Towards a Better Understanding of the Plasma Chemistry | Type | A1 Journal article | ||
| Year | 2017 | Publication | Chemsuschem | Abbreviated Journal | Chemsuschem |
| Volume | 10 | Issue | 20 | Pages | 4025-4036 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Dry reforming of methane (DRM) in a gliding arc plasmatron is studied for different CH4 fractions in the mixture. The CO2 and CH4 conversions reach their highest values of approximately 18 and 10%, respectively, at 25% CH4 in the gas mixture, corresponding to an overall energy cost of 10 kJ L@1 (or 2.5 eV per molecule) and an energy efficiency of 66%. CO and H2 are the major products, with the formation of smaller fractions of C2Hx (x=2, 4, or 6) compounds and H2O. A chemical kinetics model is used to investigate the underlying chemical processes. The calculated CO2 and CH4 conversion and the energy efficiency are in good agreement with the experimental data. The model calculations reveal that the reaction of CO2 (mainly at vibrationally excited levels) with H radicals is mainly responsible for the CO2 conversion, especially at higher CH4 fractions in the mixture, which explains why the CO2 conversion increases with increasing CH4 fraction. The main process responsible for CH4 conversion is the reaction with OH radicals. The excellent energy efficiency can be explained by the non-equilibrium character of the plasma, in which the electrons mainly activate the gas molecules, and by the important role of the vibrational kinetics of CO2. The results demonstrate that a gliding arc plasmatron is very promising for DRM. |
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000413565100012 | Publication Date | 2017-10-02 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1864-5631 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 7.226 | Times cited | 23 | Open Access | OpenAccess |
| Notes | Fonds Wetenschappelijk Onderzoek, G.0383.16N ; Federaal Wetenschapsbeleid; | Approved | Most recent IF: 7.226 | ||
| Call Number |
PLASMANT @ plasmant @c:irua:146665 | Serial | 4759 | ||
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| Author | Snoeckx, R.; Bogaerts, A. | ||||
| Title | Plasma technology – a novel solution for CO2conversion? | Type | A1 Journal article | ||
| Year | 2017 | Publication | Chemical Society reviews | Abbreviated Journal | Chem Soc Rev |
| Volume | 46 | Issue | 19 | Pages | 5805-5863 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | CO2 conversion into value-added chemicals and fuels is considered as one of the great challenges of the 21st century. Due to the limitations of the traditional thermal approaches, several novel technologies are being developed. One promising approach in this field, which has received little attention to date, is plasma technology. Its advantages include mild operating conditions, easy upscaling, and gas activation by energetic electrons instead of heat. This allows thermodynamically difficult reactions, such as CO2 splitting and the dry reformation of methane, to occur with reasonable energy cost. In this review, after exploring the traditional thermal approaches, we have provided a brief overview of the fierce competition between various novel approaches in a quest to find the most effective and efficient CO2 conversion technology. This is needed to critically assess whether plasma technology can be successful in an already crowded arena. The following questions need to be answered in this regard: are there key advantages to using plasma technology over other novel approaches, and if so, what is the flip side to the use of this technology? Can plasma technology be successful on its own, or can synergies be achieved by combining it with other technologies? To answer these specific questions and to evaluate the potentials and limitations of plasma technology in general, this review presents the current state-of-the-art and a critical assessment of plasma-based CO2 conversion, as well as the future challenges for its practical implementation. |
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| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000412141600006 | Publication Date | 2017-08-21 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0306-0012 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 38.618 | Times cited | 168 | Open Access | OpenAccess |
| Notes | We would like to thank W. Wang (University of Antwerp) for providing the data on the thermal equilibrium conversions. Furthermore, we acknowledge financial support from the IAP/7 (Inter-university Attraction Pole) programme ‘PSI-Physical Chemistry of Plasma-Surface Interactions’ by the Belgian Federal Office for Science Policy (BELSPO), the Methusalem financing of the University of Antwerp, the Fund for Scientific Research Flanders (FWO; Grant no. G.0383.16N, G.0254.14N and G.0217.14N), the TOP research project of the Research Fund of the University of Antwerp (grant ID. 32249). | Approved | Most recent IF: 38.618 | ||
| Call Number |
PLASMANT @ plasmant @c:irua:145921 | Serial | 4709 | ||
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| Author | Aussems, D.U.B.; Bal, K. M.; Morgan, T.W.; van de Sanden, M.C.M.; Neyts, E.C. | ||||
| Title | Atomistic simulations of graphite etching at realistic time scales | Type | A1 Journal article | ||
| Year | 2017 | Publication | Chemical science | Abbreviated Journal | Chem Sci |
| Volume | 8 | Issue | 10 | Pages | 7160-7168 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Hydrogen–graphite interactions are relevant to a wide variety of applications, ranging from astrophysics to fusion devices and nano-electronics. In order to shed light on these interactions, atomistic simulation using Molecular Dynamics (MD) has been shown to be an invaluable tool. It suffers, however, from severe timescale limitations. In this work we apply the recently developed Collective Variable-Driven Hyperdynamics (CVHD) method to hydrogen etching of graphite for varying inter-impact times up to a realistic value of 1 ms, which corresponds to a flux of 1020 m2 s1. The results show that the erosion yield, hydrogen surface coverage and species distribution are significantly affected by the time between impacts. This can be explained by the higher probability of C–C bond breaking due to the prolonged exposure to thermal stress and the subsequent transition from ion- to thermal-induced etching. This latter regime of thermal-induced etching – chemical erosion – is here accessed for the first time using atomistic simulations. In conclusion, this study demonstrates that accounting for long time-scales significantly affects ion bombardment simulations and should not be neglected in a wide range of conditions, in contrast to what is typically assumed. |
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000411730500055 | Publication Date | 2017-08-24 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2041-6520 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 8.668 | Times cited | 3 | Open Access | OpenAccess |
| Notes | DIFFER is part of the Netherlands Organisation for Scientic Research (NWO). K. M. B. is funded as a PhD fellow (aspirant) of the FWO-Flanders (Fund for Scientic Research-Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government – department EWI. | Approved | Most recent IF: 8.668 | ||
| Call Number |
PLASMANT @ plasmant @c:irua:145519 | Serial | 4707 | ||
| Permanent link to this record | |||||
| Author | Wang, W.; Mei, D.; Tu, X.; Bogaerts, A. | ||||
| Title | Gliding arc plasma for CO 2 conversion: Better insights by a combined experimental and modelling approach | Type | A1 Journal article | ||
| Year | 2017 | Publication | Chemical engineering journal | Abbreviated Journal | Chem Eng J |
| Volume | 330 | Issue | Pages | 11-25 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | A gliding arc plasma is a potential way to convert CO2 into CO and O2, due to its non-equilibrium character, but little is known about the underlying mechanisms. In this paper, a self-consistent two-dimensional (2D) gliding arc model is developed, with a detailed non-equilibrium CO2 plasma chemistry, and validated with experiments. Our calculated values of the electron number density in the plasma, the CO2 conversion and energy efficiency show reasonable agreement with the experiments, indicating that the model can provide a realistic picture of the plasma chemistry. Comparison of the results with classical thermal conversion, as well as other plasma-based technologies for CO2 conversion reported in literature, demonstrates the non-equilibrium character of the gliding arc, and indicates that the gliding arc is a promising plasma reactor for CO2 conversion. However, some process modifications should be exploited to further improve its performance. As the model provides a realistic picture of the plasma behaviour, we use it first to investigate the plasma characteristics in a whole gliding arc cycle, which is necessary to understand the underlying mechanisms. Subsequently, we perform a chemical kinetics analysis, to investigate the different pathways for CO2 loss and formation. Based on the revealed discharge properties and the underlying CO2 plasma chemistry, the model allows us to propose solutions on how to further improve the CO2 conversion and energy efficiency by a gliding arc plasma. |
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000414083300002 | Publication Date | 2017-07-22 | |
| 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 | 6.216 | Times cited | 38 | Open Access | OpenAccess |
| Notes | This research was supported by the European Marie Skłodowska- Curie Individual Fellowship “GlidArc” within Horizon 2020 (Grant No. 657304) and by the FWO project (grant G.0383.16N). The support of this experimental work by the EPSRC CO2Chem Seedcorn Grant and the FWO travel grant for study abroad (Grant K2.128.17N) is gratefully acknowledged. 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: 6.216 | ||
| Call Number |
PLASMANT @ plasmant @c:irua:145033 | Serial | 4636 | ||
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| Author | Michielsen, I.; Uytdenhouwen, Y.; Pype, J.; Michielsen, B.; Mertens, J.; Reniers, F.; Meynen, V.; Bogaerts, A. | ||||
| Title | CO 2 dissociation in a packed bed DBD reactor: First steps towards a better understanding of plasma catalysis | Type | A1 Journal article | ||
| Year | 2017 | Publication | Chemical engineering journal | Abbreviated Journal | Chem Eng J |
| Volume | 326 | Issue | 326 | Pages | 477-488 |
| Keywords | A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Plasma catalysis is gaining increasing interest for CO2 conversion, but the interaction between the plasma and catalyst is still poorly understood. This is caused by limited systematic materials research, since most works combine a plasma with commercial supported catalysts and packings. In the present paper, we study the influence of specific material and reactor properties, as well as reactor/bead configuration, on the conversion and energy efficiency of CO2 dissociation in a packed bed dielectric barrier discharge (DBD) reactor. Of the various packing materials investigated, BaTiO3 yields the highest conversion and energy efficiency, i.e., 25% and 4.5%. Our results show that, when evaluating the influence of catalysts, the impact of the packing (support) material itself cannot be neglected, since it can largely affect the conversion and energy efficiency. This shows the large potential for further improvement of packed bed plasma reactors for CO2 conversion and other chemical conversion reactions by adjusting both packing (support) properties and catalytically active sites. Moreover, we clearly prove that comparison of results obtained in different reactor setups should be done with care, since there is a large effect of the reactor setup and reactor/bead configuration. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000406137200047 | Publication Date | 2017-06-01 | |
| 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 | 6.216 | Times cited | 49 | Open Access | OpenAccess |
| Notes | This research was carried out with financial support of the Institute for the Promotion of Innovation by Science and Technology in Flanders (IWT Flanders) for both I. Michielsen (IWT-141093) and J. Pype (IWT-131229) and of the Walloon region through the excellence programme FLYCOAT (nr. 1318147) for the profilometry measurements. The authors also acknowledge financial support from an IOF-SBO project from the University of Antwerp and from the Fund for Scientific Research (FWO; grant number: G.0254.14 N). This research was carried out in the framework of the network on Physical Chemistry of Plasma-Surface Interactions – Interuniversity Attraction Poles, phase VII (http://psi-iap7.ulb. ac.be/), and supported by the Belgian Science Policy Office (BELSPO). The authors would also like to thank Koen Van Laer for the discussions on this manuscript. | Approved | Most recent IF: 6.216 | ||
| Call Number |
PLASMANT @ plasmant @ c:irua:144802 | Serial | 4626 | ||
| Permanent link to this record | |||||