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Author Engelmann, Y.; van ’t Veer, K.; Gorbanev, Y.; Neyts, E.C.; Schneider, W.F.; Bogaerts, A.
Title Plasma Catalysis for Ammonia Synthesis: A Microkinetic Modeling Study on the Contributions of Eley–Rideal Reactions Type A1 Journal Article;Plasma catalysis
Year 2021 Publication Acs Sustainable Chemistry & Engineering Abbreviated Journal Acs Sustain Chem Eng
Volume 9 Issue (down) 39 Pages 13151-13163
Keywords A1 Journal Article;Plasma catalysis; Eley−Rideal reactions; Volcano plots; Vibrational excitation; Radical reactions; Dielectric barrier discharge; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Abstract Plasma catalysis is an emerging new technology for the electrification and downscaling of NH3 synthesis. Increasing attention is being paid to the optimization of plasma catalysis with respect to the plasma conditions, the catalyst material, and their mutual interaction. In this work we use microkinetic models to study how the total conversion process is impacted by the combination of different plasma conditions and transition metal catalysts. We study how plasma-generated radicals and vibrationally excited N2 (present in a dielectric barrier discharge plasma) interact with the catalyst and impact the NH3 turnover frequencies (TOFs). Both filamentary and uniform plasmas are studied, based on plasma chemistry models that provided plasma phase speciation and vibrational distribution functions. The Langmuir−Hinshelwood reaction rate coefficients (i.e., adsorption reactions and subsequent reactions among adsorbates) are determined using conventional scaling relations. An additional set of Eley−Rideal reactions (i.e., direct reactions of plasma radicals with adsorbates) was added and a sensitivity analysis on the assumed reaction rate coefficients was performed. We first show the impact of different vibrational distribution functions on the catalytic dissociation of N2 and subsequent production of NH3, and we gradually include more radical reactions, to illustrate the contribution of these species and their corresponding reaction pathways. Analysis over a large range of catalysts indicates that different transition metals (metals such as Rh, Ni, Pt, and Pd) optimize the NH3TOFs depending on the population of the vibrational levels of N2. At higher concentrations of plasma-generated radicals, the NH3 TOFs become less dependent on the catalyst material, due to radical adsorptions on the more noble catalysts and Eley−Rideal reactions on the less noble catalysts.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000705367800004 Publication Date 2021-10-04
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 5.951 Times cited Open Access OpenAccess
Notes Basic Energy Sciences, DE-SC0021107 ; Vlaamse regering, HBC.2019.0108 ; H2020 European Research Council, 810182 ; Methusalem project – University of Antwerp; Excellence of science FWO-FNRS, GoF9618n ; TOP-BOF – University of Antwerp; DOCPRO3 – University of Antwerp; We acknowledge the financial support from the DOC-PRO3, the TOP-BOF, and the Methusalem project of the University of Antwerp, as well as from the European Research Council (ERC) (grant agreement No, 810182−SCOPE ERC Synergy project), under the European Union’s Horizon 2020 research and innovation programme, the Flemish Government through the Moonshot cSBO project P2C (HBC.2019.0108), and the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023). Calculations were carried out 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), 13162 Approved Most recent IF: 5.951
Call Number PLASMANT @ plasmant @c:irua:182482 Serial 6811
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Author Schoeters, B.; Neyts, E.C.; Khalilov, U.; Pourtois, G.; Partoens, B.
Title Stability of Si epoxide defects in Si nanowires : a mixed reactive force field/DFT study Type A1 Journal article
Year 2013 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 15 Issue (down) 36 Pages 15091-15097
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Modeling the oxidation process of silicon nanowires through reactive force field based molecular dynamics simulations suggests that the formation of Si epoxide defects occurs both at the Si/SiOx interface and at the nanowire surface, whereas for flat surfaces, this defect is experimentally observed to occur only at the interface as a result of stress. In this paper, we argue that the increasing curvature stabilizes the defect at the nanowire surface, as suggested by our density functional theory calculations. The latter can have important consequences for the opto-electronic properties of thin silicon nanowires, since the epoxide induces an electronic state within the band gap. Removing the epoxide defect by hydrogenation is expected to be possible but becomes increasingly difficult with a reduction of the diameter of the nanowires.
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Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000323520600029 Publication Date 2013-07-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076;1463-9084; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 3 Open Access
Notes ; BS gratefully acknowledges financial support of the IWT, Institute for the Promotion of Innovation by Science and Technology in Flanders, via the SBO project “SilaSol”. This work was carried out 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 and the Universiteit Antwerpen. ; Approved Most recent IF: 4.123; 2013 IF: 4.198
Call Number UA @ lucian @ c:irua:110793 Serial 3130
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Author Neyts, E.C.
Title Plasma-Surface Interactions in Plasma Catalysis Type A1 Journal article
Year 2016 Publication Plasma chemistry and plasma processing Abbreviated Journal Plasma Chem Plasma P
Volume 36 Issue (down) 36 Pages 185-212
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this paper the various elementary plasma—surface interaction processes occurring in plasma catalysis are critically evaluated. Specifically, plasma catalysis at atmospheric pressure is considered. The importance of the various processes is analyzed for the most common plasma catalysis sources, viz. the dielectric barrier discharge and the gliding arc. The role and importance of surface chemical reactions (including adsorption, surface-mediated association and dissociation reactions, and desorption), plasma-induced surface modification, photocatalyst activation, heating, charging, surface discharge formation and electric field enhancement are discussed in the context of plasma catalysis. Numerous examples are provided to demonstrate the importance of the various processes.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000370720800011 Publication Date 2015-10-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0272-4324 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.355 Times cited 66 Open Access
Notes The author is indebted to many colleagues for fruitful discussions. In particular discussions with A. Bogaerts (University of Antwerp, Belgium), H.-H. Kim (AIST, Japan), J. C. Whitehead (University of Manchester, UK) and T. Nozaki (Tokyo Institute of Technology, Japan) are greatfully acknowledged and appreciated. Approved Most recent IF: 2.355
Call Number c:irua:130742 Serial 4004
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Author Amini, M.N.; Altantzis, T.; Lobato, I.; Grzelczak, M.; Sánchez-Iglesias, A.; Van Aert, S.; Liz-Marzán, L.M.; Partoens, B.; Bals, S.; Neyts, E.C.
Title Understanding the Effect of Iodide Ions on the Morphology of Gold Nanorods Type A1 Journal article
Year 2018 Publication Particle and particle systems characterization Abbreviated Journal Part Part Syst Char
Volume 35 Issue (down) 35 Pages 1800051
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The presence of iodide ions during the growth of gold nanorods strongly affects the shape of the final products, which is proposed to be due to selective iodide adsorption on certain crystallographic facets. Therefore, a detailed structural and morphological characterization of the starting rods is crucial toward understanding this effect. Electron tomography is used to determine the crystallographic indices of the lateral facets of gold nanorods, as well as those present at the tips. Based on this information, density functional theory calculations are used to determine the surface and interface energies of the observed facets and provide insight into the relationship between the amount of iodide ions in the growth solution and the final morphology of anisotropic gold nanoparticles.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000441893400002 Publication Date 2018-06-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0934-0866 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.474 Times cited 6 Open Access OpenAccess
Notes This work was supported by the European Research Council (grant 335078 COLOURATOM to S.B.). T.A., S.V.A. S.B. and E.C.N., acknowledge funding from the Research Foundation Flanders (FWO, Belgium), through project funding (G.0218.14N and G.0369.15N) and a postdoctoral grant to T.A. L.M.L.-M. and M.G. acknowledge funding from the Spanish Ministerio de Economía y Competitividad (grant MAT2013-46101-R). Mozhgan N. Amini and Thomas Altantzis contributed equally to this work. (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); ecas_sara Approved Most recent IF: 4.474
Call Number EMAT @ emat @c:irua:152998UA @ admin @ c:irua:152998 Serial 5010
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Author Dabaghmanesh, S.; Sarmadian, N.; Neyts, E.C.; Partoens, B.
Title A first principles study of p-type defects in LaCrO3 Type A1 Journal article
Year 2017 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 19 Issue (down) 34 Pages 22870-22876
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Recently, Sr-doped LaCrO3 has been experimentally introduced as a new p-type transparent conducting oxide. It is demonstrated that substituting Sr for La results in inducing p-type conductivity in LaCrO3. Performing first principles calculations we study the electronic structure and formation energy of various point defects in LaCrO3. Our results for the formation energies show that in addition to Sr, two more divalent defects, Ca and Ba, substituting for La in LaCrO3, behave as shallow acceptors in line with previous experimental reports. We further demonstrate that under oxygen-poor growth conditions, these shallow acceptors will be compensated by intrinsic donor-like defects (an oxygen vacancy and Cr on an oxygen site), but in the oxygen-rich growth regime the shallow acceptors have the lowest formation energies between all considered defects and will lead to p-type conductivity.
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Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000408671600026 Publication Date 2017-08-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 16 Open Access OpenAccess
Notes ; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services were provided by the Flemish Supercomputer Center and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government. ; Approved Most recent IF: 4.123
Call Number UA @ lucian @ c:irua:145621 Serial 4735
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Author Nematollahi, P.; Neyts, E.C.
Title Identification of a unique pyridinic FeN4Cx electrocatalyst for N₂ reduction : tailoring the coordination and carbon topologies Type A1 Journal article
Year 2022 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
Volume 126 Issue (down) 34 Pages 14460-14469
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Although the heterogeneity of pyrolyzed Fe???N???C materials is known and has been reported previously, the atomic structure of the active sites and their detailed reaction mechanisms are still unknown. Here, we identified two pyridinic Fe???N4-like centers with different local C coordinates, i.e., FeN4C8 and FeN4C10, and studied their electrocatalytic activity for the nitrogen reduction reaction (NRR) based on density functional theory (DFT) calculations. We also discovered the influence of the adsorption of NH2 as a functional ligand on catalyst performance on the NRR. We confirmed that the NRR selectivity of the studied catalysts is essentially governed either by the local C coordination or by the dynamic structure associated with the FeII/FeIII. Our investigations indicate that the proposed traditional pyridinic FeN4C10 has higher catalytic activity and selectivity for the NRR than the robust FeN4C8 catalyst, while it may have outstanding activity for promoting other (electro)catalytic reactions. <comment>Superscript/Subscript Available</comment
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000859545200001 Publication Date 2022-08-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.7 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 3.7
Call Number UA @ admin @ c:irua:191469 Serial 7268
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Author Nematollahi, P.; Ma, H.; Schneider, W.F.; Neyts, E.C.
Title DFT and microkinetic comparison of ru-doped porphyrin-like graphene and nanotubes toward catalytic formic acid decomposition and formation Type A1 Journal article
Year 2021 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
Volume 125 Issue (down) 34 Pages 18673-18683
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Immobilization of single metal atoms on a solid host opens numerous possibilities for catalyst designs. If that host is a two-dimensional sheet, sheet curvature becomes a design parameter potentially complementary to host and metal composition. Here, we use a combination of density functional theory calculations and microkinetic modeling to compare the mechanisms and kinetics of formic acid decomposition and formation, chosen for their relevance as a potential hydrogen storage medium, over single Ru atoms anchored to pyridinic nitrogen in a planar graphene flake (RuN4-G) and curved carbon nanotube (RuN4-CNT). Activation barriers are lowered and the predicted turnover frequencies are increased over RuN4-CNT relative to RuN4-CNT. The results highlight the potential of curvature control as a means to achieve high performance and robust catalysts.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000693413400013 Publication Date 2021-08-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 4.536
Call Number UA @ admin @ c:irua:181538 Serial 7805
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Author Gogoi, A.; Neyts, E.C.; Milošević, M.V.; Peeters, F.M.
Title Arresting aqueous swelling of layered graphene-oxide membranes with H3O+ and OH- ions Type A1 Journal article
Year 2022 Publication ACS applied materials and interfaces Abbreviated Journal Acs Appl Mater Inter
Volume 14 Issue (down) 30 Pages 34946-34954
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Over the past decade, graphene oxide (GO) has emerged as a promising membrane material with superior separation performance and intriguing mechanical/chemical stability. However, its practical implementation remains very challenging primarily because of its undesirable swelling in an aqueous environment. Here, we demonstrated that dissociation of water molecules into H3O+ and OH- ions inside the interlayer gallery of a layered GO membrane can strongly affect its stability and performance. We reveal that H3O+ and OH- ions form clusters inside the GO laminates that impede the permeance of water and salt ions through the membrane. Dynamics of those clusters is sensitive to an external ac electric field, which can be used to tailor the membrane performance. The presence of H3O+ and OH- ions also leads to increased stability of the hydrogen bond (H-bond) network among the water molecules and the GO layers, which further reduces water permeance through the membrane, while crucially imparting stability to the layered GO membrane against undesirable swelling. KEYWORDS: layered graphene-oxide membrane, aqueous stability, H3O+ and OH- ions, external electric field, molecular dynamics
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000835946500001 Publication Date 2022-07-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1944-8244 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 9.5 Times cited 9 Open Access OpenAccess
Notes Approved Most recent IF: 9.5
Call Number UA @ admin @ c:irua:189467 Serial 7127
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Author Grubova, I.Y.; Surmenev, R.A.; Neyts, E.C.; Koptyug, A.V.; Volkova, A.P.; Surmeneva, M.A.
Title Combined first-principles and experimental study on the microstructure and mechanical characteristics of the multicomponent additive-manufactured Ti-35Nb-7Zr-5Ta alloy Type A1 Journal article
Year 2023 Publication ACS Omega Abbreviated Journal
Volume 8 Issue (down) 30 Pages 27519-27533
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract New & beta;-stabilizedTi-based alloys are highly promising forbone implants, thanks in part to their low elasticity. The natureof this elasticity, however, is as yet unknown. We here present combinedfirst-principles DFT calculations and experiments on the microstructure,structural stability, mechanical characteristics, and electronic structureto elucidate this origin. Our results suggest that the studied & beta;Ti-35Nb-7Zr-5Ta wt % (TNZT) alloy manufacturedby the electron-beam powder bed fusion (E-PBF) method has homogeneousmechanical properties (H = 2.01 & PLUSMN; 0.22 GPa and E = 69.48 & PLUSMN; 0.03 GPa) along the building direction,which is dictated by the crystallographic texture and microstructuremorphologies. The analysis of the structural and electronic properties,as the main factors dominating the chemical bonding mechanism, indicatesthat TNZT has a mixture of strong metallic and weak covalent bonding.Our calculations demonstrate that the softening in the Cauchy pressure(C & PRIME; = 98.00 GPa) and elastic constant C ̅ ( 44 ) = 23.84 GPa is the originof the low elasticity of TNZT. Moreover, the nature of this softeningphenomenon can be related to the weakness of the second and thirdneighbor bonds in comparison with the first neighbor bonds in theTNZT. Thus, the obtained results indicate that a carefully designedTNZT alloy can be an excellent candidate for the manufacturing oforthopedic internal fixation devices. In addition, the current findingscan be used as guidance not only for predicting the mechanical propertiesbut also the nature of elastic characteristics of the newly developedalloys with yet unknown properties.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001031269000001 Publication Date 2023-07-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2470-1343 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.1 Times cited Open Access
Notes Approved Most recent IF: 4.1; 2023 IF: NA
Call Number UA @ admin @ c:irua:198313 Serial 9011
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Author Neyts, E.; Bogaerts, A.; van de Sanden, M.C.M.
Title Modeling PECVD growth of nanostructured carbon materials Type A1 Journal article
Year 2009 Publication High temperature material processes Abbreviated Journal High Temp Mater P-Us
Volume 13 Issue (down) 3/4 Pages 399-412
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We present here some of our modeling efforts for PECVD growth of nanostructured carbon materials with focus on amorphous hydrogenated carbon. Experimental data from an expanding thermal plasma setup were used as input for the simulations. Attention was focused both on the film growth mechanism, as well as on the hydrocarbon reaction mechanisms during growth of the films. It is found that the reaction mechanisms and sticking coefficients are dependent on the specific surface sites, and the structural properties of the growth radicals. The film growth results are in correspondence with the experiment. Furthermore, it is found that thin a-C:H films can be densified using an additional H-flux towards the substrate.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000274202300012 Publication Date 2010-02-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1093-3611; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:80991 Serial 2138
Permanent link to this record
 
 
Author Neyts, E.; Maeyens, A.; Pourtois, G.; Bogaerts, A.
Title A density-functional theory simulation of the formation of Ni-doped fullerenes by ion implantation Type A1 Journal article
Year 2011 Publication Carbon Abbreviated Journal Carbon
Volume 49 Issue (down) 3 Pages 1013-1017
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Using self-consistent KohnSham density-functional theory molecular dynamics simulations, we demonstrate the theoretical possibility to synthesize NiC60, the incarfullerene Ni@C60 and the heterofullerene C59Ni in an ion implantation setup. The corresponding formation mechanisms of all three complexes are elucidated as a function of the ion implantation energy and impact location, suggesting possible routes for selectively synthesizing these complexes.
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Corporate Author Thesis
Publisher Place of Publication Oxford Editor
Language Wos 000286683500032 Publication Date 2010-11-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0008-6223; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.337 Times cited 13 Open Access
Notes Approved Most recent IF: 6.337; 2011 IF: 5.378
Call Number UA @ lucian @ c:irua:85139 Serial 639
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Author Bogaerts, A.; de Bleecker, K.; Georgieva, V.; Herrebout, D.; Kolev, I.; Madani, M.; Neyts, E.
Title Numerical modeling for a better understanding of gas discharge plasmas Type A1 Journal article
Year 2005 Publication High temperature material processes Abbreviated Journal High Temp Mater P-Us
Volume 9 Issue (down) 3 Pages 321-344
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000231634100001 Publication Date 2005-10-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1093-3611; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 1 Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:55832 Serial 2398
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Author Neyts, E.C.
Title PECVD growth of carbon nanotubes : from experiment to simulation Type A1 Journal article
Year 2012 Publication Journal of vacuum science and technology: B: micro-electronics processing and phenomena Abbreviated Journal
Volume 30 Issue (down) 3 Pages 030803-030803,17
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Nanostructured carbon materials show a tremendous variety in atomic structure, morphology, properties, and applications. As all properties are ultimately determined by the structure of the material, a thorough understanding of the growth mechanisms that give rise to the particular structure is critical. On many occasions, it has been shown that plasma enhanced growth can be strongly beneficial. This review will describe the authors current understanding of plasma enhanced growth of carbon nanotubes, the prototypical example of nanostructured carbon materials, as obtained from experiments, simulations, and modeling. Specific emphasis is put on where experiments and computational approaches correspond, and where they differ. Also, the current status on simulating PECVD growth of some other carbon nanomaterials is reviewed, including amorphous carbon, graphene, and metallofullerenes. Finally, computational challenges with respect to the simulation of PECVD growth are identified.
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Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000305042000010 Publication Date 2012-04-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2166-2746; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 42 Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:97166 Serial 2570
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Author Wang, Z.; Zhang, Y.; Neyts, E.C.; Cao, X.; Zhang, X.; Jang, B.W.-L.; Liu, C.-jun
Title Catalyst preparation with plasmas : how does it work? Type A1 Journal article
Year 2018 Publication ACS catalysis Abbreviated Journal Acs Catal
Volume 8 Issue (down) 3 Pages 2093-2110
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Catalyst preparation with plasmas is increasingly attracting interest. A plasma is a partially ionized gas, consisting of electrons, ions, molecules, radicals, photons, and excited species, which are all active species for catalyst preparation and treatment. Under the influence of plasma, nucleation and crystal growth in catalyst preparation can be very different from those in the conventional thermal approach. Some thermodynamically unfavorable reactions can easily take place with plasmas. Compounds such as sulfides, nitrides, and phosphides that are produced under harsh conditions can be synthesized by plasma under mild conditions. Plasmas can produce catalysts with smaller particle sizes and controllable structure. Plasma is also a facile tool for reduction, oxidation, doping, etching, coating, alloy formation, surface treatment, and surface cleaning in a simple and direct way. A rapid and convenient plasma template removal has thus been established for zeolite synthesis. It can operate at room temperature and allows the catalyst preparation on temperature-sensitive supporting materials. Plasma is typically effective for the production of various catalysts on metallic substrates. In addition, plasma-prepared transition-metal catalysts show enhanced low-temperature activity with improved stability. This provides a useful model catalyst for further improvement of industrial catalysts. In this review, we aim to summarize the recent advances in catalyst preparation with plasmas. The present understanding of plasma-based catalyst preparation is discussed. The challenges and future development are addressed.
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Corporate Author Thesis
Publisher Amer chemical soc Place of Publication Washington Editor
Language Wos 000426804100055 Publication Date 2018-01-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2155-5435 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 10.614 Times cited 81 Open Access Not_Open_Access
Notes Approved Most recent IF: 10.614
Call Number UA @ lucian @ c:irua:150880 Serial 4963
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Author Khalilov, U.; Vets, C.; Neyts, E.C.
Title Molecular evidence for feedstock-dependent nucleation mechanisms of CNTs Type A1 Journal article
Year 2019 Publication Nanoscale Horizons Abbreviated Journal Nanoscale Horiz.
Volume 4 Issue (down) 3 Pages 674-682
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Atomic scale simulations have been shown to be a powerful tool for elucidating the growth mechanisms of carbon nanotubes. The growth picture is however not entirely clear yet due to the gap between current simulations and real experiments. We here simulate for the first time the nucleation and subsequent growth of single-wall carbon nanotubes (SWNTs) from oxygen-containing hydrocarbon feedstocks using the hybrid Molecular Dynamics/Monte Carlo technique. The underlying nucleation mechanisms of Ni-catalysed SWNT growth are discussed in detail. Specifically, we find that as a function of the feedstock, different carbon fractions may emerge as the main growth species, due to a competition between the feedstock decomposition, its rehydroxylation and its contribution to etching of the growing SWNT. This study provides a further understanding of the feedstock effects in SWNT growth in comparison with available experimental evidence as well as with<italic>ab initio</italic>and other simulation data, thereby reducing the simulation–experiment gap.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000471816500011 Publication Date 2019-01-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2055-6756 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 1 Open Access Not_Open_Access: Available from 03.01.2020
Notes Fonds Wetenschappelijk Onderzoek, 12M1318N 1S22516N ; The authors gratefully acknowledge financial support from the Research Foundation Flanders (FWO), Belgium (Grant numbers 12M1318N and 1S22516N). The work was carried out in part using the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by FWO and the Flemish Government (Department EWI). We thank Prof. A. C. T. van Duin for sharing the reax-code and forcefield parameters. Approved Most recent IF: NA
Call Number PLASMANT @ plasmant @UA @ admin @ c:irua:159658 Serial 5169
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Author Heyne, M.H.; Marinov, D.; Braithwaite, N.; Goodyear, A.; de Marneffe, J.-F.; Cooke, M.; Radu, I.; Neyts, E.C.; De Gendt, S.
Title A route towards the fabrication of 2D heterostructures using atomic layer etching combined with selective conversion Type A1 Journal article
Year 2019 Publication 2D materials Abbreviated Journal 2D Mater
Volume 6 Issue (down) 3 Pages 035030
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Heterostructures of low-dimensional semiconducting materials, such as transition metal dichalcogenides (MX2), are promising building blocks for future electronic and optoelectronic devices. The patterning of one MX2 material on top of another one is challenging due to their structural similarity. This prevents an intrinsic etch stop when conventional anisotropic dry etching processes are used. An alternative approach consist in a two-step process, where a sacrificial silicon layer is pre-patterned with a low damage plasma process, stopping on the underlying MoS2 film. The pre-patterned layer is used as sacrificial template for the formation of the top WS2 film. This study describes the optimization of a cyclic Ar/Cl-2 atomic layer etch process applied to etch silicon on top of MoS2, with minimal damage, followed by a selective conversion of the patterned Si into WS2. The impact of the Si atomic layer etch towards the MoS2 is evaluated: in the ion energy range used for this study, MoS2 removal occurs in the over-etch step over 1-2 layers, leading to the appearance of MoOx but without significant lattice distortions to the remaining layers. The combination of Si atomic layer etch, on top of MoS2, and subsequent Si-to-WS2 selective conversion, allows to create a WS2/MoS2 heterostructure, with clear Raman signals and horizontal lattice alignment. These results demonstrate a scalable, transfer free method to achieve horizontally individually patterned heterostacks and open the route towards wafer-level processing of 2D materials.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000468335500004 Publication Date 2019-04-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2053-1583 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.937 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 6.937
Call Number UA @ admin @ c:irua:160229 Serial 5266
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Author Yi, Y.; Wang, X.; Jafarzadeh, A.; Wang, L.; Liu, P.; He, B.; Yan, J.; Zhang, R.; Zhang, H.; Liu, X.; Guo, H.; Neyts, E.C.; Bogaerts, A.
Title Plasma-Catalytic Ammonia Reforming of Methane over Cu-Based Catalysts for the Production of HCN and H2at Reduced Temperature Type A1 Journal article
Year 2021 Publication Acs Catalysis Abbreviated Journal Acs Catal
Volume 11 Issue (down) 3 Pages 1765-1773
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Industrial production of HCN from NH3 and CH4 not only uses precious Pt or Pt−Rh catalysts but also requires extremely high temperatures (∼1600 K). From an energetic, operational, and safety perspective, a drastic decrease in temperature is highly desirable. Here, we report ammonia reforming of methane for the production of HCN and H2 at 673 K by the combination of CH4/NH3 plasma and a supported Cu/silicalite-1 catalyst. 30% CH4 conversion has been achieved with 79% HCN selectivity. Catalyst characterization and plasma diagnostics reveal that the excellent reaction performance is attributed to metallic Cu active sites. In addition, we propose a possible reaction pathway, viz. E-R reactions with N, NH, NH2, and CH radicals produced in the plasma, for the production of HCN, based on density functional theory calculations. Importantly, the Cu/silicalite-1 catalyst costs less than 5% of the commercial Pt mesh catalyst.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000618540300057 Publication Date 2021-02-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2155-5435 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 10.614 Times cited Open Access OpenAccess
Notes Universiteit Antwerpen, 32249 ; China Postdoctoral Science Foundation, 2015M580220 2016T90217 ; PetroChina Innovation Foundation, 2018D-5007-0501 ; National Natural Science Foundation of China, 21503032 ; We acknowledge financial support from the National Natural Science Foundation of China [21503032], the China Postdoctoral Science Foundation [grant numbers 2015M580220 and 2016T90217, 2016], the PetroChina Innovation Foundation [2018D-5007-0501], and the TOP research project of the Research Fund of the University of Antwerp [grant ID 32249]. Approved Most recent IF: 10.614
Call Number PLASMANT @ plasmant @c:irua:175880 Serial 6675
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Author Faraji, F.; Neek-Amal, M.; Neyts, E.C.; Peeters, F.M.
Title Cation-controlled permeation of charged polymers through nanocapillaries Type A1 Journal article
Year 2023 Publication Physical review E Abbreviated Journal Phys Rev E
Volume 107 Issue (down) 3 Pages 034501-34510
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Molecular dynamics simulations are used to study the effects of different cations on the permeation of charged polymers through flat capillaries with heights below 2 nm. Interestingly, we found that, despite being monovalent, Li+ , Na+ , and K+ cations have different effects on polymer permeation, which consequently affects their transmission speed throughout those capillaries. We attribute this phenomenon to the interplay of the cations' hydration free energies and the hydrodynamic drag in front of the polymer when it enters the capillary. Different alkali cations exhibit different surface versus bulk preferences in small clusters of water under the influence of an external electric field. This paper presents a tool to control the speed of charged polymers in confined spaces using cations.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000955986000006 Publication Date 2023-03-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2470-0053 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.4 Times cited 1 Open Access Not_Open_Access
Notes Approved Most recent IF: 2.4; 2023 IF: 2.366
Call Number UA @ admin @ c:irua:196089 Serial 7586
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Author Neyts, E.C.; Yusupov, M.; Verlackt, C.C.; Bogaerts, A.
Title Computer simulations of plasmabiomolecule and plasmatissue interactions for a better insight in plasma medicine Type A1 Journal article
Year 2014 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys
Volume 47 Issue (down) 29 Pages 293001
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Plasma medicine is a rapidly evolving multidisciplinary field at the intersection of chemistry, biochemistry, physics, biology, medicine and bioengineering. It holds great potential in medical, health care, dentistry, surgical, food treatment and other applications. This multidisciplinary nature and variety of possible applications come along with an inherent and intrinsic complexity. Advancing plasma medicine to the stage that it becomes an everyday tool in its respective fields requires a fundamental understanding of the basic processes, which is lacking so far. However, some major advances have already been made through detailed experiments over the last 15 years. Complementary, computer simulations may provide insight that is difficultif not impossibleto obtain through experiments. In this review, we aim to provide an overview of the various simulations that have been carried out in the context of plasma medicine so far, or that are relevant for plasma medicine. We focus our attention mostly on atomistic simulations dealing with plasmabiomolecule interactions. We also provide a perspective and tentative list of opportunities for future modelling studies that are likely to further advance the field.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000338860300001 Publication Date 2014-06-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-3727;1361-6463; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.588 Times cited 28 Open Access
Notes Approved Most recent IF: 2.588; 2014 IF: 2.721
Call Number UA @ lucian @ c:irua:117853 Serial 472
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Author Grubova, I.Y.; Surmeneva, M.A.; Huygh, S.; Surmenev, R.A.; Neyts, E.C.
Title Density functional theory study of interface interactions in hydroxyapatite/rutile composites for biomedical applications 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 (down) 29 Pages 15687-15695
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract To gain insight into the nature of the adhesion mechanism between hydroxyapatite (HA) and rutile (rTiO(2)), the mutual affinity between their surfaces was systematically studied using density functional theory (DFT). We calculated both bulk and surface properties of HA and rTiO(2), and explored the interfacial bonding mechanism of amorphous HA (aHA) surface onto amorphous as well as stoichiometric and nonstoichiometric crystalline rTiO(2). Formation energies of bridging and subbridging oxygen vacancies considered in the rTiO(2)(110) surface were evaluated and compared with other theoretical and experimental results. The interfacial interaction was evaluated through the work of adhesion. For the aHA/rTiO(2)(110) interfaces, the work of adhesion is found to depend strongly on the chemical environment of the rTiO(2)(110) surface. Electronic analysis indicates that the charge transfer is very small in the case of interface formation between aHA and crystalline rTiO(2)(110). In contrast, significant charge transfer occurs between aHA and amorphous rTiO(2) (aTiO(2)) slabs during the formation of the interface. Charge density difference (CDD) analysis indicates that the dominant interactions in the interface have significant covalent character, and in particular the Ti-O and Ca-O bonds. Thus, the obtained results reveal that the aHA/aTiO(2) interface shows a more preferable interaction and is thermodynamically more stable than other interfaces. These results are particularly important for improving the long-term stability of HA-based implants.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000406726200022 Publication Date 2017-06-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited 5 Open Access Not_Open_Access
Notes Approved Most recent IF: 4.536
Call Number UA @ lucian @ c:irua:145195 Serial 4715
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Author Heyne, M.H.; de Marneffe, J.-F.; Delabie, A.; Caymax, M.; Neyts, E.C.; Radu, I.; Huyghebaert, C.; De Gendt, S.
Title Two-dimensional WS2 nanoribbon deposition by conversion of pre-patterned amorphous silicon Type A1 Journal article
Year 2017 Publication Nanotechnology Abbreviated Journal Nanotechnology
Volume 28 Issue (down) 28 Pages 04LT01
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We present a method for area selective deposition of 2D WS2 nanoribbons with tunable thickness on a dielectric substrate. The process is based on a complete conversion of a prepatterned, H-terminated Si layer to metallic W by WF6, followed by in situ sulfidation by H2S. The reaction process, performed at 450 degrees C, yields nanoribbons with lateral dimension down to 20 nm and with random basal plane orientation. The thickness of the nanoribbons is accurately controlled by the thickness of the pre-deposited Si layer. Upon rapid thermal annealing at 900 degrees C under inert gas, the WS2 basal planes align parallel to the substrate.
Address
Corporate Author Thesis
Publisher Place of Publication Bristol Editor
Language Wos 000391445100001 Publication Date 2016-12-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0957-4484 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.44 Times cited 13 Open Access OpenAccess
Notes Approved Most recent IF: 3.44
Call Number UA @ lucian @ c:irua:140382 Serial 4471
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Author Vets, C.; Neyts, E.C.
Title Stabilities of bimetallic nanoparticles for chirality-selective carbon nanotube growth and the effect of carbon interstitials 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 (down) 28 Pages 15430-15436
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Bimetallic nanoparticles play a crucial role in various applications. A better understanding of their properties would facilitate these applications and possibly even enable chirality-specific growth of carbon nanotubes (CNTs). We here examine the stabilities of NiFe, NiGa, and FeGa nanoparticles and the effect of carbon dissolved in NiFe nanoparticles through density functional theory (DFT) calculations and Born Oppenheimer molecular dynamics (BOMD) simulations. We establish that nanoparticles with more Fe in the core and more Ga on the surface are more stable and compare these results with well-known properties such as surface energy and atom size. Furthermore, we find that the nanoparticles become more stable with increasing carbon content, both at 0 K and at 700 K. These results provide a basis for further research into the chirality-specific growth of CNT's.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000406355700050 Publication Date 2017-06-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited 2 Open Access Not_Open_Access
Notes Approved Most recent IF: 4.536
Call Number UA @ lucian @ c:irua:145206 Serial 4725
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Author Brault, P.; Neyts, E.C.
Title Molecular dynamics simulations of supported metal nanocatalyst formation by plasma sputtering Type A1 Journal article
Year 2015 Publication Catalysis today Abbreviated Journal Catal Today
Volume 256 Issue (down) 256 Pages 3-12
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Magnetron sputtering is a widely used physical vapor deposition technique for deposition and formation of nanocatalyst thin films and clusters. Nevertheless, so far only few studies investigated this formation process at the fundamental level. We here review atomic scale molecular dynamics simulations aimed at elucidating the nanocatalyst growth process through magnetron sputtering. We first introduce the basic magnetron sputtering background and machinery of molecular dynamics simulations, and then describe the studies conducted in this field so far. We also present a perspective view on how the field may be developed further.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000360085300002 Publication Date 2015-02-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0920-5861; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.636 Times cited 18 Open Access
Notes Approved Most recent IF: 4.636; 2015 IF: 3.893
Call Number c:irua:127408 Serial 2174
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Author Neyts, E.C.; Ostrikov, K.(K.)
Title Nanoscale thermodynamic aspects of plasma catalysis Type A1 Journal article
Year 2015 Publication Catalysis today Abbreviated Journal Catal Today
Volume 256 Issue (down) 256 Pages 23-28
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Plasma catalysis continues to gain increasing scientific interest, both in established fields like toxic waste abatement and emerging fields like greenhouse gas conversion into value-added chemicals. Attention is typically focused on the obtained conversion process selectivity, rates and energy efficiency. Much less attention is usually paid to the underlying mechanistic aspects of the processes that occur. In this contribution, we critically examine a number of fundamentally important nanoscale thermodynamic aspects of plasma catalysis, which are very relevant to these processes but so far have been overlooked or insufficiently covered in the plasma catalysis literature.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000360085300004 Publication Date 2015-03-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0920-5861; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.636 Times cited 14 Open Access
Notes Approved Most recent IF: 4.636; 2015 IF: 3.893
Call Number c:irua:127409 Serial 2274
Permanent link to this record
 
 
Author Nozaki, T.; Neyts, E.C.; Sankaran, M.; Ostrikov, K.(K.); Liu, C.-J.
Title Plasmas for enhanced catalytic processes (ISPCEM 2014) Type Editorial
Year 2015 Publication Catalysis today Abbreviated Journal Catal Today
Volume 256 Issue (down) 256 Pages 1-2
Keywords Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000360085300001 Publication Date 2015-08-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0920-5861; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.636 Times cited 2 Open Access
Notes Approved Most recent IF: 4.636; 2015 IF: 3.893
Call Number c:irua:127407 Serial 2641
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Author Neyts, E.; Bogaerts, A.; de Meyer, M.; van Gils, S.
Title Macroscale computer simulations to investigate the chemical vapor deposition of thin metal-oxide films Type A1 Journal article
Year 2007 Publication Surface and coatings technology Abbreviated Journal Surf Coat Tech
Volume 201 Issue (down) 22/23 Pages 8838-8841
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lausanne Editor
Language Wos 000249340400008 Publication Date 2007-05-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0257-8972; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.589 Times cited 5 Open Access
Notes Approved Most recent IF: 2.589; 2007 IF: 1.678
Call Number UA @ lucian @ c:irua:64790 Serial 1859
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Author Bogaerts, A.; Neyts, E.C.; Rousseau, A.
Title Special issue on fundamentals of plasmasurface interactions Type Editorial
Year 2014 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys
Volume 47 Issue (down) 22 Pages 220301
Keywords Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Iop publishing ltd Place of Publication Bristol Editor
Language Wos 000336207900001 Publication Date 2014-05-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-3727;1361-6463; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.588 Times cited 2 Open Access
Notes Approved Most recent IF: 2.588; 2014 IF: 2.721
Call Number UA @ lucian @ c:irua:116917 Serial 3068
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Author Neyts, E.C.; Bogaerts, A.
Title Understanding plasma catalysis through modelling and simulation : a review Type A1 Journal article
Year 2014 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys
Volume 47 Issue (down) 22 Pages 224010
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Plasma catalysis holds great promise for environmental applications, provided that the process viability can be maximized in terms of energy efficiency and product selectivity. This requires a fundamental understanding of the various processes taking place and especially the mutual interactions between plasma and catalyst. In this review, we therefore first examine the various effects of the plasma on the catalyst and of the catalyst on the plasma that have been described in the literature. Most of these studies are purely experimental. The urgently needed fundamental understanding of the mechanisms underpinning plasma catalysis, however, may also be obtained through modelling and simulation. Therefore, we also provide here an overview of the modelling efforts that have been developed already, on both the atomistic and the macroscale, and we identify the data that can be obtained with these models to illustrate how modelling and simulation may contribute to this field. Last but not least, we also identify future modelling opportunities to obtain a more complete understanding of the various underlying plasma catalytic effects, which is needed to provide a comprehensive picture of plasma catalysis.
Address
Corporate Author Thesis
Publisher Iop publishing ltd Place of Publication Bristol Editor
Language Wos 000336207900011 Publication Date 2014-05-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-3727;1361-6463; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.588 Times cited 130 Open Access
Notes Approved Most recent IF: 2.588; 2014 IF: 2.721
Call Number UA @ lucian @ c:irua:116920 Serial 3803
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Author Dufour, T.; Minnebo, J.; Abou Rich, S.; Neyts, E.C.; Bogaerts, A.; Reniers, F.
Title Understanding polyethylene surface functionalization by an atmospheric He/O2 plasma through combined experiments and simulations Type A1 Journal article
Year 2014 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys
Volume 47 Issue (down) 22 Pages 224007
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract High density polyethylene surfaces were exposed to the atmospheric post-discharge of a radiofrequency plasma torch supplied in helium and oxygen. Dynamic water contact angle measurements were performed to evaluate changes in surface hydrophilicity and angle resolved x-ray photoelectron spectroscopy was carried out to identify the functional groups responsible for wettability changes and to study their subsurface depth profiles, up to 9 nm in depth. The reactions leading to the formation of CO, C = O and OC = O groups were simulated by molecular dynamics. These simulations demonstrate that impinging oxygen atoms do not react immediately upon impact but rather remain at or close to the surface before eventually reacting. The simulations also explain the release of gaseous species in the ambient environment as well as the ejection of low molecular weight oxidized materials from the surface.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000336207900008 Publication Date 2014-05-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-3727;1361-6463; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.588 Times cited 13 Open Access
Notes Approved Most recent IF: 2.588; 2014 IF: 2.721
Call Number UA @ lucian @ c:irua:116919 Serial 3804
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Author Cai, Y.; Michiels, R.; De Luca, F.; Neyts, E.; Tu, X.; Bogaerts, A.; Gerrits, N.
Title Improving Molecule–Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO2Hydrogenation Type A1 Journal Article
Year 2024 Publication The Journal of Physical Chemistry C Abbreviated Journal J. Phys. Chem. C
Volume 128 Issue (down) 21 Pages 8611-8620
Keywords A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Abstract Density functional theory is widely used to gain insights into molecule−metal surface reaction networks, which is important for a better understanding of catalysis. However, it is well-known that generalized gradient approximation (GGA)

density functionals (DFs), most often used for the study of reaction networks, struggle to correctly describe both gas-phase molecules and metal surfaces. Also, GGA DFs typically underestimate reaction barriers due to an underestimation of the selfinteraction energy. Screened hybrid GGA DFs have been shown to reduce this problem but are currently intractable for wide usage. In this work, we use a more affordable meta-GGA (mGGA) DF in combination with a nonlocal correlation DF for the first time to study and gain new insights into a catalytically important surface

reaction network, namely, CO2 hydrogenation on Cu. We show that the mGGA DF used, namely, rMS-RPBEl-rVV10, outperforms typical GGA DFs by providing similar or better predictions for metals and molecules, as well as molecule−metal surface adsorption

and activation energies. Hence, it is a better choice for constructing molecule−metal surface reaction networks.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 2024-05-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447 ISBN Additional Links
Impact Factor 3.7 Times cited Open Access
Notes H2020 Marie Sklodowska-Curie Actions, 813393 ; Fonds Wetenschappelijk Onderzoek, 1114921N ; H2020 European Research Council, 810182 ; Nederlandse Organisatie voor Wetenschappelijk Onderzoek, 019.202EN.012 ; Approved Most recent IF: 3.7; 2024 IF: 4.536
Call Number PLASMANT @ plasmant @ Serial 9248
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