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Author Elliott, J.A.; Shibuta, Y.; Amara, H.; Bichara, C.; Neyts, E.C.
Title Atomistic modelling of CVD synthesis of carbon nanotubes and graphene Type A1 Journal article
Year 2013 Publication Nanoscale Abbreviated Journal Nanoscale
Volume 5 Issue 15 Pages 6662-6676
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We discuss the synthesis of carbon nanotubes (CNTs) and graphene by catalytic chemical vapour deposition (CCVD) and plasma-enhanced CVD (PECVD), summarising the state-of-the-art understanding of mechanisms controlling their growth rate, chiral angle, number of layers (walls), diameter, length and quality (defects), before presenting a new model for 2D nucleation of a graphene sheet from amorphous carbon on a nickel surface. Although many groups have modelled this process using a variety of techniques, we ask whether there are any complementary ideas emerging from the different proposed growth mechanisms, and whether different modelling techniques can give the same answers for a given mechanism. Subsequently, by comparing the results of tight-binding, semi-empirical molecular orbital theory and reactive bond order force field calculations, we demonstrate that graphene on crystalline Ni(111) is thermodynamically stable with respect to the corresponding amorphous metal and carbon structures. Finally, we show in principle how a complementary heterogeneous nucleation step may play a key role in the transformation from amorphous carbon to graphene on the metal surface. We conclude that achieving the conditions under which this complementary crystallisation process can occur may be a promising method to gain better control over the growth processes of both graphene from flat metal surfaces and CNTs from catalyst nanoparticles.
Address
Corporate Author Thesis
Publisher Place of Publication (down) Cambridge Editor
Language Wos 000321675600003 Publication Date 2013-06-06
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 52 Open Access
Notes Approved Most recent IF: 7.367; 2013 IF: 6.739
Call Number UA @ lucian @ c:irua:109231 Serial 200
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Author Neyts, E.C.; van Duin, A.C.T.; Bogaerts, A.
Title Formation of single layer graphene on nickel under far-from-equilibrium high flux conditions Type A1 Journal article
Year 2013 Publication Nanoscale Abbreviated Journal Nanoscale
Volume 5 Issue 16 Pages 7250-7255
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We investigate the theoretical possibility of single layer graphene formation on a nickel surface at different substrate temperatures under far-from-equilibrium high precursor flux conditions, employing state-of-the-art hybrid reactive molecular dynamics/uniform acceptance force bias Monte Carlo simulations. It is predicted that under these conditions, the formation of a single layer graphene-like film may proceed through a combined depositionsegregation mechanism on a nickel substrate, rather than by pure surface segregation as is typically observed for metals with high carbon solubility. At 900 K and above, nearly continuous graphene layers are obtained. These simulations suggest that single layer graphene deposition is theoretically possible on Ni under high flux conditions.
Address
Corporate Author Thesis
Publisher Place of Publication (down) Cambridge Editor
Language Wos 000322315600019 Publication Date 2013-04-26
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 25 Open Access
Notes Approved Most recent IF: 7.367; 2013 IF: 6.739
Call Number UA @ lucian @ c:irua:109249 Serial 1264
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Author Neyts, E.; Bogaerts, A.
Title Influence of internal energy and impact angle on the sticking behaviour of reactive radicals in thin a-C:H film growth: a molecular dynamics study Type A1 Journal article
Year 2006 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 8 Issue 17 Pages 2066-2071
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication (down) Cambridge Editor
Language Wos 000236970300011 Publication Date 2006-03-20
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 7 Open Access
Notes Approved Most recent IF: 4.123; 2006 IF: 2.892
Call Number UA @ lucian @ c:irua:57353 Serial 1625
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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 (down) 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 UA @ lucian @ c:irua:117950 Serial 2027
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Author Khalilov, U.; Pourtois, G.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C.
Title Reactive molecular dynamics simulations on SiO2-coated ultra-small Si-nanowires Type A1 Journal article
Year 2013 Publication Nanoscale Abbreviated Journal Nanoscale
Volume 5 Issue 2 Pages 719-725
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The application of coreshell SiSiO2 nanowires as nanoelectronic devices strongly depends on their structure, which is difficult to tune precisely. In this work, we investigate the formation of the coreshell nanowires at the atomic scale, by reactive molecular dynamics simulations. The occurrence of two temperature-dependent oxidation mechanisms of ultra-small diameter Si-NWs is demonstrated. We found that control over the Si-core radius and the SiOx (x ≤ 2) oxide shell is possible by tuning the growth temperature and the initial Si-NW diameter. Two different structures were obtained, i.e., ultrathin SiO2 silica nanowires at high temperature and Si core|ultrathin SiO2 silica nanowires at low temperature. The transition temperature is found to linearly decrease with the nanowire curvature. Finally, the interfacial stress is found to be responsible for self-limiting oxidation, depending on both the initial Si-NW radius and the oxide growth temperature. These novel insights allow us to gain control over the exact morphology and structure of the wires, as is needed for their application in nanoelectronics.
Address
Corporate Author Thesis
Publisher Place of Publication (down) Cambridge Editor
Language Wos 000313426200036 Publication Date 2012-11-16
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 17 Open Access
Notes Approved Most recent IF: 7.367; 2013 IF: 6.739
Call Number UA @ lucian @ c:irua:102584 Serial 2824
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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 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.
Address
Corporate Author Thesis
Publisher Place of Publication (down) 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
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 (down) 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 UA @ lucian @ c:irua:119408 Serial 3636
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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 (down) 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 UA @ lucian @ c:irua:121106 Serial 3637
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 (down) 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 UA @ lucian @ c:irua:131626 Serial 4243
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 (down) 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 UA @ lucian @ c:irua:135701 Serial 4311
Permanent link to this record
 
 
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 (down) 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
Permanent link to this record
 
 
Author Yusupov, M.; Neyts, E.C.; Khalilov, U.; Snoeckx, R.; van Duin, A.C.T.; Bogaerts, A.
Title Atomic-scale simulations of reactive oxygen plasma species interacting with bacterial cell walls Type A1 Journal article
Year 2012 Publication New journal of physics Abbreviated Journal New J Phys
Volume 14 Issue 9 Pages 093043
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In recent years there has been growing interest in the use of low-temperature atmospheric pressure plasmas for biomedical applications. Currently, however, there is very little fundamental knowledge regarding the relevant interaction mechanisms of plasma species with living cells. In this paper, we investigate the interaction of important plasma species, such as O3, O2 and O atoms, with bacterial peptidoglycan (or murein) by means of reactive molecular dynamics simulations. Specifically, we use the peptidoglycan structure to model the gram-positive bacterium Staphylococcus aureus murein. Peptidoglycan is the outer protective barrier in bacteria and can therefore interact directly with plasma species. Our results demonstrate that among the species mentioned above, O3 molecules and especially O atoms can break important bonds of the peptidoglycan structure (i.e. CO, CN and CC bonds), which subsequently leads to the destruction of the bacterial cell wall. This study is important for gaining a fundamental insight into the chemical damaging mechanisms of the bacterial peptidoglycan structure on the atomic scale.
Address
Corporate Author Thesis
Publisher Place of Publication (down) Bristol Editor
Language Wos 000309393400001 Publication Date 2012-09-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1367-2630; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.786 Times cited 47 Open Access
Notes Approved Most recent IF: 3.786; 2012 IF: 4.063
Call Number UA @ lucian @ c:irua:101014 Serial 189
Permanent link to this record
 
 
Author Bogaerts, A.; Aerts, R.; Snoeckx, R.; Somers, W.; Van Gaens, W.; Yusupov, M.; Neyts, E.
Title Modeling of plasma and plasma-surface interactions for medical, environmental and nano applications Type A1 Journal article
Year 2012 Publication Journal of physics : conference series Abbreviated Journal
Volume 399 Issue Pages 012011
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this paper, an overview is given of modeling investigations carried out in our research group for a better understanding of plasmas used for medical, environmental and nano applications. The focus is both on modeling the plasma chemistry and the plasma-surface interactions. The plasma chemistry provides the densities and fluxes of the important plasma species. This information can be used as input when modeling the plasma-surface interactions. The combination of plasma simulations and plasma – surface interaction simulations provides a more comprehensive understanding of the underlying processes for these applications.
Address
Corporate Author Thesis
Publisher Place of Publication (down) Bristol Editor
Language Wos 000312261700011 Publication Date 2012-11-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1742-6588;1742-6596; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 7 Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:104727 Serial 2130
Permanent link to this record
 
 
Author Neyts, E.; Bogaerts, A.; van de Sanden, M.C.M.
Title Reaction mechanisms and thin a-C:H film growth from low energy hydrocarbon radicals Type A1 Journal article
Year 2007 Publication Journal of physics : conference series Abbreviated Journal
Volume 86 Issue Pages 12020-12020,15
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Molecular dynamics simulations using the Brenner potential have been performed to investigate reaction mechanisms of various hydrocarbon radicals with low kinetic energies on amorphous hydrogenated carbon (a-C:H) surfaces and to simulate thin a-C:H film growth. Experimental data from an expanding thermal plasma setup were used as input for the simulations. The hydrocarbon reaction mechanisms were studied both during growth of the films and on a set of surface sites specific for a-C:H surfaces. Thin film growth was studied using experimentally detected growth species. 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. Furthermore, it is found that thin a-C:H films can be densified using an additional H-flux towards the substrate.
Address
Corporate Author Thesis
Publisher Place of Publication (down) Bristol Editor
Language Wos 000256282900020 Publication Date 2007-11-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1742-6596; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 22 Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:65692 Serial 2817
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 (down) 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
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 (down) 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
Permanent link to this record
 
 
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 (down) 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
Permanent link to this record
 
 
Author Neyts, E.; Mao, M.; Eckert, M.; Bogaerts, A.
Title Modeling aspects of plasma-enhanced chemical vapor deposition of carbon-based materials Type H1 Book chapter
Year 2012 Publication Abbreviated Journal
Volume Issue Pages 245-290
Keywords H1 Book chapter; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher CRC Press Place of Publication (down) Boca Raton, Fla Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN 978-1-4398-6676-4 Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:107843 Serial 2109
Permanent link to this record
 
 
Author Neyts, E.; Shibuta, Y.; Bogaerts, A.
Title Bond switching regimes in nickel and nickel-carbon nanoclusters Type A1 Journal article
Year 2010 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 488 Issue 4/6 Pages 202-205
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Understanding the fundamental dynamics in carbon nanotube (CNT) catalysts is of primary importance to understand CNT nucleation. This Letter reports on calculated bond switching (BS) rates in pure and carbon containing nickel nanoclusters. The rates are analyzed in terms of their temperature dependent spatial distribution and the mobility of the cluster atoms. The BS mechanism is found to change from vibrational to diffusional at around 900 K, with a corresponding strong increase in activation energy. Furthermore, the BS activation energy is observed to decrease as the carbon content in the cluster increases, resulting in an effective liquification of the cluster.
Address
Corporate Author Thesis
Publisher Place of Publication (down) Amsterdam Editor
Language Wos 000275751900020 Publication Date 2010-02-15
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 20 Open Access
Notes Approved Most recent IF: 1.815; 2010 IF: 2.282
Call Number UA @ lucian @ c:irua:80998 Serial 248
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Author Xie, L.; Brault, P.; Coutanceau, C.; Bauchire, J.-M.; Caillard, A.; Baranton, S.; Berndt, J.; Neyts, E.C.
Title Efficient amorphous platinum catalyst cluster growth on porous carbon : a combined molecular dynamics and experimental study Type A1 Journal article
Year 2015 Publication Applied catalysis : B : environmental Abbreviated Journal Appl Catal B-Environ
Volume 162 Issue 162 Pages 21-26
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Amorphous platinum clusters supported on porous carbon have been envisaged for high-performance fuel cell electrodes. For this application, it is crucial to control the morphology of the Pt layer and the Ptsubstrate interaction to maximize activity and stability. We thus investigate the morphology evolution during Pt cluster growth on a porous carbon substrate employing atomic scale molecular dynamics simulations. The simulations are based on the Pt-C interaction potential using parameters derived from density functional theory and are found to yield a Pt cluster morphology similar to that observed in low loaded fuel cell electrodes prepared by plasma sputtering. Moreover, the simulations show amorphous Pt cluster growth in agreement with X-ray diffraction and transmission electron microscopy experiments on high performance low Pt content (10 μgPt cm−2) loaded fuel cell electrodes and provide a fundamental insight in the cluster growth mechanism.
Address
Corporate Author Thesis
Publisher Place of Publication (down) Amsterdam Editor
Language Wos 000343686900003 Publication Date 2014-06-26
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 20 Open Access
Notes Approved Most recent IF: 9.446; 2015 IF: 7.435
Call Number c:irua:117949 Serial 874
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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 (down) 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 UA @ lucian @ c:irua:114607 Serial 1686
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Author Neyts, E.; Bogaerts, A.; Gijbels, R.; Benedikt, J.; van de Sanden, M.C.M.
Title Molecular dynamics simulation of the impact behaviour of various hydrocarbon species on DLC Type A1 Journal article
Year 2005 Publication Nuclear instruments and methods in physics research: B: beam interactions with materials and atoms Abbreviated Journal Nucl Instrum Meth B
Volume 228 Issue Pages 315-318
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication (down) Amsterdam Editor
Language Wos 000226669800052 Publication Date 2004-12-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0168-583X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.109 Times cited 19 Open Access
Notes Approved Most recent IF: 1.109; 2005 IF: 1.181
Call Number UA @ lucian @ c:irua:49873 Serial 2172
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Author Neyts, E.; Bogaerts, A.; Gijbels, R.; Benedikt, J.; van den Sanden, M.C.M.
Title Molecular dynamics simulations for the growth of diamond-like carbon films from low kinetic energy species Type A1 Journal article
Year 2004 Publication Diamond and related materials Abbreviated Journal Diam Relat Mater
Volume 13 Issue Pages 1873-1881
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication (down) Amsterdam Editor
Language Wos 000223883400021 Publication Date 2004-07-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0925-9635; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.561 Times cited 53 Open Access
Notes Approved Most recent IF: 2.561; 2004 IF: 1.670
Call Number UA @ lucian @ c:irua:48276 Serial 2173
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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 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 (down) 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 Liu, Y.H.; Neyts, E.; Bogaerts, A.
Title Monte Carlo method for simulations of adsorbed atom diffusion on a surface Type A1 Journal article
Year 2006 Publication Diamond and related materials Abbreviated Journal Diam Relat Mater
Volume 15 Issue 10 Pages 1629-1635
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication (down) Amsterdam Editor
Language Wos 000241224000021 Publication Date 2006-03-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0925-9635; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.561 Times cited 5 Open Access
Notes Approved Most recent IF: 2.561; 2006 IF: 1.935
Call Number UA @ lucian @ c:irua:59633 Serial 2196
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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 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 (down) 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
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Author Shariat, M.; Shokri, B.; Neyts, E.C.
Title On the low-temperature growth mechanism of single walled carbon nanotubes in plasma enhanced chemical vapor deposition Type A1 Journal article
Year 2013 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 590 Issue Pages 131-135
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Despite significant progress in single walled carbon nanotube (SWCNT) production by plasma enhanced chemical vapor deposition (PECVD), the growth mechanism in this method is not clearly understood. We employ reactive molecular dynamics simulations to investigate how plasma-based deposition allows growth at low temperature. We first investigate the SWCNT growth mechanism at low and high temperatures under conditions similar to thermal CVD and PECVD. We then show how ion bombardment during the nucleation stage increases the carbon solubility in the catalyst at low temperature. Finally, we demonstrate how moderate energy ions sputter amorphous carbon allowing for SWCNT growth at 500 K. (C) 2013 Elsevier B. V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication (down) Amsterdam Editor
Language Wos 000327721000024 Publication Date 2013-10-27
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 14 Open Access
Notes Approved Most recent IF: 1.815; 2013 IF: 1.991
Call Number UA @ lucian @ c:irua:112775 Serial 2439
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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 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 (down) 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.; Tacq, M.; Bogaerts, A.
Title Reaction mechanisms of low-kinetic energy hydrocarbon radicals on typical hydrogenated amorphous carbon (a-C:H) sites: a molecular dynamics study Type A1 Journal article
Year 2006 Publication Diamond and related materials Abbreviated Journal Diam Relat Mater
Volume 15 Issue 10 Pages 1663-1676
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication (down) Amsterdam Editor
Language Wos 000241224000026 Publication Date 2006-03-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0925-9635; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.561 Times cited 18 Open Access
Notes Approved Most recent IF: 2.561; 2006 IF: 1.935
Call Number UA @ lucian @ c:irua:59634 Serial 2819
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Author Somers, W.; Bogaerts, A.; van Duin, A.C.T.; Huygh, S.; Bal, K.M.; Neyts, E.C.
Title Temperature influence on the reactivity of plasma species on a nickel catalyst surface : an atomic scale study Type A1 Journal article
Year 2013 Publication Catalysis today Abbreviated Journal Catal Today
Volume 211 Issue Pages 131-136
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In recent years, the potential use of hydrogen as a clean energy source has gained considerable attention. Especially H2 formation by Ni-catalyzed reforming of methane at elevated temperatures is an attractive process. However, a more fundamental knowledge at the atomic level is needed for a full comprehension of the reactions at the catalyst surface. In this contribution, we therefore investigate the H2 formation after CHx impacts on a Ni(1 1 1) surface in the temperature range 4001600 K, by means of reactive molecular dynamics (MD) simulations using the ReaxFF potential. While some H2 formation is already observed at the lower temperatures, substantial H2 formation is only obtained at elevated temperatures of 1400 K and above. At 1600 K, the H2 molecules are even the most frequently formed species. In direct correlation with the increasing dehydrogenation at elevated temperatures, an increased surface-to-subsurface C-diffusivity is observed as well. This study highlights the major importance of the temperature on the H2 formation.
Address
Corporate Author Thesis
Publisher Place of Publication (down) Amsterdam Editor
Language Wos 000320697800020 Publication Date 2013-03-25
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 27 Open Access
Notes Approved Most recent IF: 4.636; 2013 IF: 3.309
Call Number UA @ lucian @ c:irua:108675 Serial 3500
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