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Author Somers, W.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C.
Title Interactions of plasma species on nickel catalysts : a reactive molecular dynamics study on the influence of temperature and surface structure Type A1 Journal article
Year 2014 Publication Applied catalysis : B : environmental Abbreviated Journal Appl Catal B-Environ
Volume 154 Issue Pages 1-8
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Methane reforming by plasma catalysis is a complex process that is far from understood. It requires a multidisciplinary approach which ideally takes into account all effects from the plasma on the catalyst, and vice versa. In this contribution, we focus on the interactions of CHx (x = {1,2,3}) radicals that are created in the plasma with several nickel catalyst surfaces. To this end, we perform reactive molecular dynamics simulations, based on the ReaxFF potential, in a wide temperature range of 4001600 K. First, we focus on the H2 formation as a function of temperature and surface structure. We observe that substantial H2 formation is obtained at 1400 K and above, while the role of the surface structure seems limited. Indeed, in the initial stage, the type of nickel surface influences the CH bond breaking efficiency of adsorbed radicals; however, the continuous carbon diffusion into the surface gradually diminishes the surface crystallinity and therefore reduces the effect of surface structure on the H2 formation probability. Furthermore, we have also investigated to what extent the species adsorbed on the catalyst surface can participate in surface reactions more in general, for the various surface structures and as a function of temperature. These results are part of the ongoing research on the methane reforming by plasma catalysis, a highly interesting yet complex alternative to conventional reforming processes.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000335098800001 Publication Date 2014-02-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0926-3373; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 9.446 Times cited 23 Open Access
Notes Approved Most recent IF: 9.446; 2014 IF: 7.435
Call Number (up) UA @ lucian @ c:irua:114607 Serial 1686
Permanent link to this record
 
 
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 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 (up) UA @ lucian @ c:irua:116917 Serial 3068
Permanent link to this record
 
 
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 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 (up) UA @ lucian @ c:irua:116919 Serial 3804
Permanent link to this record
 
 
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 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 (up) UA @ lucian @ c:irua:116920 Serial 3803
Permanent link to this record
 
 
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 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 (up) UA @ lucian @ c:irua:117853 Serial 472
Permanent link to this record
 
 
Author Khalilov, U.; Bogaerts, A.; Neyts, E.C.
Title Microscopic mechanisms of vertical graphene and carbon nanotube cap nucleation from hydrocarbon growth precursors Type A1 Journal article
Year 2014 Publication Nanoscale Abbreviated Journal Nanoscale
Volume 6 Issue 15 Pages 9206-9214
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Controlling and steering the growth of single walled carbon nanotubes is often believed to require controlling of the nucleation stage. Yet, little is known about the microscopic mechanisms governing the nucleation from hydrocarbon molecules. Specifically, we address here the dehydrogenation of hydrocarbon molecules and the formation of all-carbon graphitic islands on metallic nanoclusters from hydrocarbon molecules under conditions typical for carbon nanotube growth. Employing reactive molecular dynamics simulations, we demonstrate for the first time that the formation of a graphitic network occurs through the intermediate formation of vertically oriented, not fully dehydrogenated graphitic islands. Upon dehydrogenation of these vertical graphenes, the islands curve over the surface, thereby forming a carbon network covering the nanoparticle. The results indicate that controlling the extent of dehydrogenation offers an additional parameter to control the nucleation of carbon nanotubes.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000339861500103 Publication Date 2014-05-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2040-3364;2040-3372; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 7.367 Times cited 21 Open Access
Notes Approved Most recent IF: 7.367; 2014 IF: 7.394
Call Number (up) UA @ lucian @ c:irua:117950 Serial 2027
Permanent link to this record
 
 
Author Neyts, E.C.; Bogaerts, A.
Title Ion irradiation for improved graphene network formation in carbon nanotube growth Type A1 Journal article
Year 2014 Publication Carbon Abbreviated Journal Carbon
Volume 77 Issue Pages 790-795
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Ion irradiation of carbon nanotubes very often leads to defect formation. However, we have recently shown that Ar ion irradiation in a limited energy window of 1025 eV may enhance the initial cap nucleation process, when the carbon network is in contact with the metal nanocatalyst. Here, we employ reactive molecular dynamics simulations to demonstrate that ion irradiation in a higher energy window of 1035 eV may also heal network defects after the nucleation stage through a non-metal-mediated mechanism, when the carbon network is no longer in contact with the metal nanocatalyst. The results demonstrate the possibility of beneficially utilizing ions in e.g. plasma-enhanced chemical vapour deposition of carbon nanotubes.
Address
Corporate Author Thesis
Publisher Place of Publication Oxford Editor
Language Wos 000340689400083 Publication Date 2014-06-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0008-6223; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.337 Times cited 7 Open Access
Notes Approved Most recent IF: 6.337; 2014 IF: 6.196
Call Number (up) UA @ lucian @ c:irua:118062 Serial 1745
Permanent link to this record
 
 
Author Somers, W.; Dubreuil, M.F.; Neyts, E.C.; Vangeneugden, D.; Bogaerts, A.
Title Incorporation of fluorescent dyes in atmospheric pressure plasma coatings for in-line monitoring of coating homogeneity Type A1 Journal article
Year 2014 Publication Plasma processes and polymers Abbreviated Journal Plasma Process Polym
Volume 11 Issue 7 Pages 678-684
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract This paper reports on the incorporation of three commercial fluorescent dyes, i.e., rhodamine 6G, fluorescein, and fluorescent brightener 184, in plasma coatings, by utilizing a dielectric barrier discharge (DBD) reactor, and the subsequent monitoring of the coatings homogeneity based on the emitted fluorescent light. The plasma coatings are qualitatively characterized with fluorescence microscopy, UVvis spectroscopy and profilometry for the determination of the coating thickness. The emitted fluorescent light of the coating correlates to the amount of dye per area, and deviations of these factors can hence be observed by monitoring the intensity of this light. This allows monitoring the homogeneity of the plasma coatings in a fast and simple way, without making major adjustments to the process.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000340416300007 Publication Date 2014-05-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1612-8850; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.846 Times cited 3 Open Access
Notes Approved Most recent IF: 2.846; 2014 IF: 2.453
Call Number (up) UA @ lucian @ c:irua:118063 Serial 1598
Permanent link to this record
 
 
Author Engelmann, Y.; Bogaerts, A.; Neyts, E.C.
Title Thermodynamics at the nanoscale : phase diagrams of nickel-carbon nanoclusters and equilibrium constants for face transitions Type A1 Journal article
Year 2014 Publication Nanoscale Abbreviated Journal Nanoscale
Volume 6 Issue Pages 11981-11987
Keywords A1 Journal article; PLASMANT
Abstract Using reactive molecular dynamics simulations, the melting behavior of nickelcarbon nanoclusters is examined. The phase diagrams of icosahedral and Wulff polyhedron clusters are determined using both the Lindemann index and the potential energy. Formulae are derived for calculating the equilibrium constants and the solid and liquid fractions during a phase transition, allowing more rational determination of the melting temperature with respect to the arbitrary Lindemann value. These results give more insight into the properties of nickelcarbon nanoclusters in general and can specifically be very useful for a better understanding of the synthesis of carbon nanotubes using the catalytic chemical vapor deposition method.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000343000800049 Publication Date 2014-07-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2040-3364;2040-3372; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 7.367 Times cited 20 Open Access
Notes Approved Most recent IF: 7.367; 2014 IF: 7.394
Call Number (up) UA @ lucian @ c:irua:119408 Serial 3636
Permanent link to this record
 
 
Author Huygh, S.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C.
Title Development of a ReaxFF reactive force field for intrinsic point defects in titanium dioxide Type A1 Journal article
Year 2014 Publication Computational materials science Abbreviated Journal Comp Mater Sci
Volume 95 Issue Pages 579-591
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract A reactive ReaxFF force field is developed for studying the influence of intrinsic point defects on the chemistry with TiO2 condensed phases. The force field parameters are optimized to ab initio data for the equations of state, relative phase stabilities for titanium and titanium dioxide, potential energy differences for (TiO2)n-clusters (n = 116). Also data for intrinsic point defects in anatase were added. These data contain formation energies for interstitial titanium and oxygen vacancies, diffusion barriers of the oxygen vacancies and molecular oxygen adsorption on a reduced anatase (101) surface. Employing the resulting force field, we study the influence of concentration of oxygen vacancies and expansion or compression of an anatase surface on the diffusion of the oxygen vacancies. Also the barrier for oxygen diffusion in the subsurface region is evaluated using this force field. This diffusion barrier of 27.7 kcal/mol indicates that the lateral redistribution of oxygen vacancies on the surface and in the subsurface will be dominated by their diffusion in the subsurface, since both this barrier as well as the barriers for diffusion from the surface to the subsurface and vice versa (17.07 kcal/mol and 21.91 kcal/mol, respectively, as calculated with DFT), are significantly lower than for diffusion on the surface (61.12 kcal/mol as calculated with DFT).
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000343781700077 Publication Date 2014-09-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0927-0256; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.292 Times cited 15 Open Access
Notes Approved Most recent IF: 2.292; 2014 IF: 2.131
Call Number (up) UA @ lucian @ c:irua:119409 Serial 682
Permanent link to this record
 
 
Author Bal, K.M.; Neyts, E.C.
Title On the time scale associated with Monte Carlo simulations Type A1 Journal article
Year 2014 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 141 Issue 20 Pages 204104
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Uniform-acceptance force-bias Monte Carlo (fbMC) methods have been shown to be a powerful technique to access longer timescales in atomistic simulations allowing, for example, phase transitions and growth. Recently, a new fbMC method, the time-stamped force-bias Monte Carlo (tfMC) method, was derived with inclusion of an estimated effective timescale; this timescale, however, does not seem able to explain some of the successes the method. In this contribution, we therefore explicitly quantify the effective timescale tfMC is able to access for a variety of systems, namely a simple single-particle, one-dimensional model system, the Lennard-Jones liquid, an adatom on the Cu(100) surface, a silicon crystal with point defects and a highly defected graphene sheet, in order to gain new insights into the mechanisms by which tfMC operates. It is found that considerable boosts, up to three orders of magnitude compared to molecular dynamics, can be achieved for solid state systems by lowering of the apparent activation barrier of occurring processes, while not requiring any system-specific input or modifications of the method. We furthermore address the pitfalls of using the method as a replacement or complement of molecular dynamics simulations, its ability to explicitly describe correct dynamics and reaction mechanisms, and the association of timescales to MC simulations in general.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000345641400005 Publication Date 2014-11-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606;1089-7690; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.965 Times cited 26 Open Access
Notes Approved Most recent IF: 2.965; 2014 IF: 2.952
Call Number (up) UA @ lucian @ c:irua:120667 Serial 2459
Permanent link to this record
 
 
Author Engelmann; Bogaerts, A.; Neyts, E.C.
Title Thermodynamics at the nanoscale: phase diagrams of nickel-carbon nanoclusters and equilibrium constants for phase transitions Type A1 Journal article
Year 2014 Publication Nanoscale Abbreviated Journal Nanoscale
Volume 6 Issue 20 Pages 11981-11987
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Using reactive molecular dynamics simulations, the melting behavior of nickel-carbon nanoclusters is examined. The phase diagrams of icosahedral and Wulff polyhedron clusters are determined using both the Lindemann index and the potential energy. Formulae are derived for calculating the equilibrium constants and the solid and liquid fractions during a phase transition, allowing more rational determination of the melting temperature with respect to the arbitrary Lindemann value. These results give more insight into the properties of nickel-carbon nanoclusters in general and can specifically be very useful for a better understanding of the synthesis of carbon nanotubes using the catalytic chemical vapor deposition method.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000343000800049 Publication Date 2014-07-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2040-3364;2040-3372; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 7.367 Times cited 20 Open Access
Notes Approved Most recent IF: 7.367; 2014 IF: 7.394
Call Number (up) UA @ lucian @ c:irua:121106 Serial 3637
Permanent link to this record
 
 
Author Bogaerts, A.; Yusupov, M.; Van der Paal, J.; Verlackt, C.C.W.; Neyts, E.C.
Title Reactive molecular dynamics simulations for a better insight in plasma medicine Type A1 Journal article
Year 2014 Publication Plasma processes and polymers Abbreviated Journal Plasma Process Polym
Volume 11 Issue 12 Pages 1156-1168
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this review paper, we present several examples of reactive molecular dynamics simulations, which contribute to a better understanding of the underlying mechanisms in plasma medicine on the atomic scale. This includes the interaction of important reactive oxygen plasma species with the outer cell wall of both gram-positive and gram-negative bacteria, and with lipids present in human skin. Moreover, as most biomolecules are surrounded by a liquid biofilm, the behavior of these plasma species in a liquid (water) layer is presented as well. Finally, a perspective for future atomic scale modeling studies is given, in the field of plasma medicine in general, and for cancer treatment in particular.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000346034700007 Publication Date 2014-09-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1612-8850; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.846 Times cited 22 Open Access
Notes Approved Most recent IF: 2.846; 2014 IF: 2.453
Call Number (up) UA @ lucian @ c:irua:121269 Serial 2822
Permanent link to this record
 
 
Author Tinck, S.; Neyts, E.C.; Bogaerts, A.
Title Fluorinesilicon surface reactions during cryogenic and near room temperature etching Type A1 Journal article
Year 2014 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 118 Issue 51 Pages 30315-30324
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Cyrogenic etching of silicon is envisaged to enable better control over plasma processing in the microelectronics industry, albeit little is known about the fundamental differences compared to the room temperature process. We here present molecular dynamics simulations carried out to obtain sticking probabilities, thermal desorption rates, surface diffusion speeds, and sputter yields of F, F2, Si, SiF, SiF2, SiF3, SiF4, and the corresponding ions on Si(100) and on SiF13 surfaces, both at cryogenic and near room temperature. The different surface behavior during conventional etching and cryoetching is discussed. F2 is found to be relatively reactive compared to other species like SiF03. Thermal desorption occurs at a significantly lower rate under cryogenic conditions, which results in an accumulation of physisorbed species. Moreover, ion incorporation is often observed for ions with energies of 30400 eV, which results in a relatively low net sputter yield. The obtained results suggest that the actual etching of Si, under both cryogenic and near room temperature conditions, is based on the complete conversion of the Si surface to physisorbed SiF4, followed by subsequent sputtering of these molecules, instead of direct sputtering of the SiF03 surface.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000347360200101 Publication Date 2014-11-25
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 11 Open Access
Notes Approved Most recent IF: 4.536; 2014 IF: 4.772
Call Number (up) UA @ lucian @ c:irua:122957 Serial 1239
Permanent link to this record
 
 
Author Neyts, E.C.
Title The role of ions in plasma catalytic carbon nanotube growth : a review Type A1 Journal article
Year 2015 Publication Frontiers of Chemical Science and Engineering Abbreviated Journal Front Chem Sci Eng
Volume 9 Issue 9 Pages 154-162
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract While it is well-known that the plasma-enhanced catalytic chemical vapor deposition (PECVD) of carbon nanotubes (CNTs) offers a number of advantages over thermal CVD, the influence of the various individual contributing factors is not well understood. Especially the role of ions is unclear, since ions in plasmas are generally associated with sputtering rather than with growing a material. Even so, various studies have demonstrated the beneficial effects of ion bombardment during the growth of CNTs. This review looks at the role of the ions in plasma-enhanced CNT growth as deduced from both experimental and simulation studies. Specific attention is paid to the beneficial effects of ion bombardment. Based on the available literature, it can be concluded that ions can be either beneficial or detrimental for carbon nanotube growth, depending on the exact conditions and the control over the growth process.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000360319600003 Publication Date 2015-06-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2095-0179 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.712 Times cited 8 Open Access
Notes Approved Most recent IF: 1.712; 2015 IF: NA
Call Number (up) UA @ lucian @ c:irua:127815 Serial 4239
Permanent link to this record
 
 
Author Neyts, E.
Title Algemene chemie : van atomen tot thermodynamica Type MA2 Book as author
Year 2014 Publication Abbreviated Journal
Volume Issue Pages 317 p.
Keywords MA2 Book as author; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Acco Place of Publication Leuven Editor
Language Wos Publication Date
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN 978-90-334-9628-8 Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number (up) UA @ lucian @ c:irua:128094 Serial 4514
Permanent link to this record
 
 
Author Bogaerts, A.; Khosravian, N.; Van der Paal, J.; Verlackt, C.C.W.; Yusupov, M.; Kamaraj, B.; Neyts, E.C.
Title Multi-level molecular modelling for plasma medicine Type A1 Journal article
Year 2016 Publication Journal Of Physics D-Applied Physics Abbreviated Journal J Phys D Appl Phys
Volume 49 Issue 5 Pages 054002-54019
Keywords A1 Journal article; Plasma, laser ablation and surface modeling – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-3727 ISBN Additional Links UA library record
Impact Factor 2.588 Times cited Open Access
Notes Approved Most recent IF: 2.588
Call Number (up) UA @ lucian @ c:irua:129798 Serial 4467
Permanent link to this record
 
 
Author Ali, S.; Myasnichenko, V.S.; Neyts, E.C.
Title Size-dependent strain and surface energies of gold nanoclusters Type A1 Journal article
Year 2016 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 18 Issue 18 Pages 792-800
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Gold nanocluster properties exhibit unique size-dependence. In this contribution, we employ reactive molecular dynamics simulations to calculate the size- and temperature-dependent surface energies, strain energies and atomic displacements for icosahedral, cuboctahedral, truncated octahedral and decahedral Au-nanoclusters. The calculations demonstrate that the surface energy decreases with increasing cluster size at 0 K but increases with size at higher temperatures. The calculated melting curves as a function of cluster size demonstrate the Gibbs-Thomson effect. Atomic displacements and strain are found to strongly depend on the cluster size and both are found to increase with increasing cluster size. These results are of importance for understanding the size-and temperature-dependent surface processes on gold nanoclusters.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000369480600017 Publication Date 2015-11-18
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 37 Open Access
Notes Approved Most recent IF: 4.123
Call Number (up) UA @ lucian @ c:irua:131626 Serial 4243
Permanent link to this record
 
 
Author Heyne, M.H.; Chiappe, D.; Meersschaut, J.; Nuytten, T.; Conard, T.; Bender, H.; Huyghebaert, C.; Radu, I.P.; Caymax, M.; de Marneffe, J.F.; Neyts, E.C.; De Gendt, S.;
Title Multilayer MoS2 growth by metal and metal oxide sulfurization Type A1 Journal article
Year 2016 Publication Journal of materials chemistry C : materials for optical and electronic devices Abbreviated Journal J Mater Chem C
Volume 4 Issue 4 Pages 1295-1304
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We investigated the deposition of MoS2 multilayers on large area substrates. The pre-deposition of metal or metal oxide with subsequent sulfurization is a promising technique to achieve layered films. We distinguish a different reaction behavior in metal oxide and metallic films and investigate the effect of the temperature, the H2S/H-2 gas mixture composition, and the role of the underlying substrate on the material quality. The results of the experiments suggest a MoS2 growth mechanism consisting of two subsequent process steps. At first, the reaction of the sulfur precursor with the metal or metal oxide occurs, requiring higher temperatures in the case of metallic film compared to metal oxide. At this stage, the basal planes assemble towards the diffusion direction of the reaction educts and products. After the sulfurization reaction, the material recrystallizes and the basal planes rearrange parallel to the substrate to minimize the surface energy. Therefore, substrates with low roughness show basal plane assembly parallel to the substrate. These results indicate that the substrate character has a significant impact on the assembly of low dimensional MoS2 films.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000370723300020 Publication Date 2016-01-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2050-7526; 2050-7534 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.256 Times cited Open Access
Notes Approved Most recent IF: 5.256
Call Number (up) UA @ lucian @ c:irua:132327 Serial 4211
Permanent link to this record
 
 
Author Dabaghmanesh, S.; Neyts, E.C.; Partoens, B.
Title van der Waals density functionals applied to corundum-type sesquioxides : bulk properties and adsorption of CH3 and C6H6 on (0001) surfaces Type A1 Journal article
Year 2016 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 18 Issue 18 Pages 23139-23146
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract van der Waals (vdW) forces play an important role in the adsorption of molecules on the surface of solids. However, the choice of the most suitable vdW functional for different systems is an essential problem which must be addressed for different systems. The lack of a systematic study on the performance of the vdW functionals in the bulk and adsorption properties of metal-oxides motivated us to examine different vdW approaches and compute the bulk and molecular adsorption properties of alpha-Cr2O3, alpha-Fe2O3, and alpha-Al2O3. For the bulk properties, we compared our results for the heat of formation, cohesive energy, lattice parameters and bond distances between the different vdW functionals and available experimental data. Next we studied the adsorption of benzene and CH3 molecules on top of different oxide surfaces. We employed different approximations to exchange and correlation within DFT, namely, the Perdew-Burke-Ernzerhof (PBE) GGA, (PBE)+U, and vdW density functionals [ DFT(vdW-DF/DF2/optPBE/optB86b/optB88)+U] as well as DFT-D2/D3(+U) methods of Grimme for the bulk calculations and optB86b-vdW(+U) and DFT-D2(+U) for the adsorption energy calculations. Our results highlight the importance of vdW interactions not only in the adsorption of molecules, but importantly also for the bulk properties. Although the vdW contribution in the adsorption of CH3 (as a chemisorption interaction) is less important compared to the adsorption of benzene (as a physisorption interaction), this contribution is not negligible. Also adsorption of benzene on ferryl/chromyl terminated surfaces shows an important chemisorption contribution in which the vdW interactions become less significant.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000382109300040 Publication Date 2016-07-27
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 6 Open Access
Notes ; This work was supported by the Strategic Initiative Materials in Flanders (SIM). The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; Approved Most recent IF: 4.123
Call Number (up) UA @ lucian @ c:irua:135701 Serial 4311
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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 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 (up) UA @ lucian @ c:irua:140382 Serial 4471
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Author Dabaghmanesh, S.; Saniz, R.; Neyts, E.; Partoens, B.
Title Sulfur-alloyed Cr2O3: a new p-type transparent conducting oxide host Type A1 Journal article
Year 2017 Publication RSC advances Abbreviated Journal Rsc Adv
Volume 7 Issue 7 Pages 4453-4459
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Doped Cr2O3 has been shown to be a p-type transparent conducting oxide (TCO). Its conductivity, however, is low. As for most p-type TCOs, the main problem is the high effective hole mass due to flat valence bands. We use first-principles methods to investigate whether one can increase the valence band dispersion (i.e. reduce the hole mass) by anion alloying with sulfur, while keeping the band gap large enough for transparency. The alloying concentrations considered are given by Cr(4)SxO(6-x), with x = 1-5. To be able to describe the electronic properties of these materials accurately, we first study Cr2O3, examining critically the accuracy of different density functionals and methods, including PBE, PBE+U, HSE06, as well as perturbative approaches within the GW approximation. Our results demonstrate that Cr4S2O4 has an optical band gap of 3.08 eV and an effective hole mass of 1.8 m(e). This suggests Cr4S2O4 as a new p-type TCO host candidate.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000393751300030 Publication Date 2017-01-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2046-2069 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.108 Times cited 9 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 used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; Approved Most recent IF: 3.108
Call Number (up) UA @ lucian @ c:irua:141543 Serial 4528
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Author Neyts, E.C.; Bal, K.M.
Title Effect of electric fields on plasma catalytic hydrocarbon oxidation from atomistic simulations Type A1 Journal article
Year 2017 Publication Plasma processes and polymers Abbreviated Journal Plasma Process Polym
Volume 14 Issue 6 Pages e1600158
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The catalytic oxidative dehydrogenation of hydrocarbons is an industrially important process, in which selectivity is a key issue. We here investigate the conversion of methanol to formaldehyde on a vanadia surface employing long timescale simulations, reaching a time scale of seconds. In particular, we compare the thermal process to the case where an additional external electric field is applied, as would be the case in a direct plasma-catalysis setup. We find that the electric field influences the retention time of the molecules at the catalyst surface. These simulations provide an atomic scale insight in the thermal catalytic oxidative dehydrogenation process, and in how an external electric field may affect this process.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000403699900013 Publication Date 2016-11-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1612-8850 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.846 Times cited 2 Open Access Not_Open_Access
Notes Approved Most recent IF: 2.846
Call Number (up) UA @ lucian @ c:irua:144210 Serial 4647
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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 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 (up) UA @ lucian @ c:irua:145195 Serial 4715
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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 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 (up) UA @ lucian @ c:irua:145206 Serial 4725
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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 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.
Address
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 (up) UA @ lucian @ c:irua:145621 Serial 4735
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Author Dabaghmanesh, S.; Neek-Amal, M.; Partoens, B.; Neyts, E.C.
Title The formation of Cr2O3 nanoclusters over graphene sheet and carbon nanotubes Type A1 Journal article
Year 2017 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 687 Issue Pages 188-193
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000412453700030 Publication Date 2017-09-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0009-2614 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.815 Times cited 2 Open Access Not_Open_Access: Available from 01.11.2019
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 used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; Approved Most recent IF: 1.815
Call Number (up) UA @ lucian @ c:irua:146646 Serial 4795
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Author Neyts, E.C.
Title Atomistic simulations of plasma catalytic processes Type A1 Journal article
Year 2018 Publication Frontiers of Chemical Science and Engineering Abbreviated Journal Front Chem Sci Eng
Volume 12 Issue 1 Pages 145-154
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract There is currently a growing interest in the realisation and optimization of hybrid plasma/catalyst systems for a multitude of applications, ranging from nanotechnology to environmental chemistry. In spite of this interest, there is, however, a lack in fundamental understanding of the underlying processes in such systems. While a lot of experimental research is already being carried out to gain this understanding, only recently the first simulations have appeared in the literature. In this contribution, an overview is presented on atomic scale simulations of plasma catalytic processes as carried out in our group. In particular, this contribution focusses on plasma-assisted catalyzed carbon nanostructure growth, and plasma catalysis for greenhouse gas conversion. Attention is paid to what can routinely be done, and where challenges persist.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000425156500017 Publication Date 2017-09-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2095-0179 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.712 Times cited 5 Open Access Not_Open_Access
Notes Approved Most recent IF: 1.712
Call Number (up) UA @ lucian @ c:irua:149233 Serial 4927
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Author Nematollahi, P.; Neyts, E.C.
Title A comparative DFT study on CO oxidation reaction over Si-doped BC2N nanosheet and nanotube Type A1 Journal article
Year 2018 Publication Applied surface science Abbreviated Journal Appl Surf Sci
Volume 439 Issue 439 Pages 934-945
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this study, we performed density functional theory (DFT) calculations to investigate different reaction mechanisms of CO oxidation catalyzed by the Si atom embedded defective BC2N nanostructures as well as the analysis of the structural and electronic properties. The structures of all the complexes are optimized and characterized by frequency calculations at the M062X/6-31G* computational level. Also, The electronic structures and thermodynamic parameters of adsorbed CO and O-2 molecules over Si-doped BC2N nanostructures are examined in detail. Moreover, to investigate the curvature effect on the CO oxidation reaction, all the adsorption and CO oxidation reactions on a finite-sized armchair (6,6) Si-BC2NNT are also studied. Our results indicate that there can be two possible pathways for the CO oxidation with O-2 molecule: O-2(g) + CO(g) -> O-2(ads) + CO(ads) -> CO2(g) + O-(ads) and O-(ads) + CO(g) -> CO2(g). The first reaction proceeds via the Langmuir-Hinshelwood (LH) mechanism while the second goes through the Eley-Rideal (ER) mechanism. On the other hand, by increasing the tube diameter, the energy barrier increases due to the strong adsorption energy of the O-2 molecule which is related to its dissociation over the tube surface. Our calculations indicate that the two step energy barrier of the oxidation reaction over Si-BC2NNS is less than that over the Si-BC2NNT. Hence, Si-BC2NNS may serve as an efficient and highly activated substrate to CO oxidation rather than (4,4) Si-BC2NNT. (C) 2018 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000427457100112 Publication Date 2018-01-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0169-4332 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.387 Times cited 8 Open Access Not_Open_Access
Notes Approved Most recent IF: 3.387
Call Number (up) UA @ lucian @ c:irua:150745 Serial 4960
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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 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.
Address
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 (up) UA @ lucian @ c:irua:150880 Serial 4963
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