Records |
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 |
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Corporate Author |
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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 |
UA @ lucian @ c:irua:114607 |
Serial |
1686 |
Permanent link to this record |
|
|
|
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 |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
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 |
Permanent link to this record |
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|
|
Author |
Eckert, M.; Mortet, V.; Zhang, L.; Neyts, E.; Verbeeck, J.; Haenen, ken; Bogaerts, A. |
Title |
Theoretical investigation of grain size tuning during prolonged bias-enhanced nucleation |
Type |
A1 Journal article |
Year |
2011 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
Volume |
23 |
Issue |
6 |
Pages |
1414-1423 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
In this paper, the effects of prolonged bias-enhanced nucleation (prolonged BEN) on the growth mechanisms of diamond are investigated by molecular dynamics (MD) and combined MD-Metropolis Monte Carlo (MD-MMC) simulations. First, cumulative impacts of CxHy+ and Hx+ on an a-C:H/nanodiamond composite were simulated; second, nonconsecutive impacts of the dominant ions were simulated in order to understand the observed phenomena in more detail. As stated in the existing literature, the growth of diamond structures during prolonged BEN is a process that takes place below the surface of the growing film. The investigation of the penetration behavior of CxHy+ and Hx+ species shows that the carbon-containing ions remain trapped within this amorphous phase where they dominate mechanisms like precipitation of sp3 carbon clusters. The H+ ions, however, penetrate into the crystalline phase at high bias voltages (>100 V), destroying the perfect diamond structure. The experimentally measured reduction of grain sizes at high bias voltage, reported in the literature, might thus be related to penetrating H+ ions. Furthermore, the CxHy+ ions are found to be the most efficient sputtering agents, preventing the build up of defective material. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
Language |
|
Wos |
000288291400011 |
Publication Date |
2011-02-23 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0897-4756;1520-5002; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
9.466 |
Times cited |
9 |
Open Access |
|
Notes |
Iwt; Fwo; Esteem 026019; Iap |
Approved |
Most recent IF: 9.466; 2011 IF: 7.286 |
Call Number |
UA @ lucian @ c:irua:87642 |
Serial |
3605 |
Permanent link to this record |
|
|
|
Author |
Khalilov, U.; Pourtois, G.; van Duin, A.C.T.; Neyts, E.C. |
Title |
Self-limiting oxidation in small-diameter Si nanowires |
Type |
A1 Journal article |
Year |
2012 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
Volume |
24 |
Issue |
11 |
Pages |
2141-2147 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Recently, core shell silicon nanowires (Si-NWs) have been envisaged to be used for field-effect transistors and photovoltaic applications. In spite of the constant downsizing of such devices, the formation of ultrasmall diameter core shell Si-NWs currently remains entirely unexplored. We report here on the modeling of the formation of such core shell Si-NWs using a dry thermal oxidation of 2 nm diameter (100) Si nanowires at 300 and 1273 K, by means of reactive molecular dynamics simulations using the ReaxFF potential. Two different oxidation mechanisms are discussed, namely a self-limiting process that occurs at low temperature (300 K), resulting in a Si core I ultrathin SiO2 silica shell nanowire, and a complete oxidation process that takes place at a higher temperature (1273 K), resulting in the formation of an ultrathin SiO2 silica nanowire. The oxidation kinetics of both cases and the resulting structures are analyzed in detail. Our results demonstrate that precise control over the Si-core radius of such NWs and the SiOx (x <= 2.0) oxide shell is possible by controlling the growth temperature used during the oxidation process. |
Address |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
Language |
|
Wos |
000305092600021 |
Publication Date |
2012-05-18 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0897-4756;1520-5002; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
9.466 |
Times cited |
45 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 9.466; 2012 IF: 8.238 |
Call Number |
UA @ lucian @ c:irua:99079 |
Serial |
2976 |
Permanent link to this record |
|
|
|
Author |
Gogoi, A.; Neyts, E.C.; Milošević, M.V.; Peeters, F.M. |
Title |
Arresting aqueous swelling of layered graphene-oxide membranes with H3O+ and OH- ions |
Type |
A1 Journal article |
Year |
2022 |
Publication |
ACS applied materials and interfaces |
Abbreviated Journal |
Acs Appl Mater Inter |
Volume |
14 |
Issue |
30 |
Pages |
34946-34954 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Over the past decade, graphene oxide (GO) has emerged as a promising membrane material with superior separation performance and intriguing mechanical/chemical stability. However, its practical implementation remains very challenging primarily because of its undesirable swelling in an aqueous environment. Here, we demonstrated that dissociation of water molecules into H3O+ and OH- ions inside the interlayer gallery of a layered GO membrane can strongly affect its stability and performance. We reveal that H3O+ and OH- ions form clusters inside the GO laminates that impede the permeance of water and salt ions through the membrane. Dynamics of those clusters is sensitive to an external ac electric field, which can be used to tailor the membrane performance. The presence of H3O+ and OH- ions also leads to increased stability of the hydrogen bond (H-bond) network among the water molecules and the GO layers, which further reduces water permeance through the membrane, while crucially imparting stability to the layered GO membrane against undesirable swelling. KEYWORDS: layered graphene-oxide membrane, aqueous stability, H3O+ and OH- ions, external electric field, molecular dynamics |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000835946500001 |
Publication Date |
2022-07-25 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1944-8244 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
9.5 |
Times cited |
9 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 9.5 |
Call Number |
UA @ admin @ c:irua:189467 |
Serial |
7127 |
Permanent link to this record |
|
|
|
Author |
Mortet, V.; Zhang, L.; Echert, M.; Soltani, A.; d' Haen, J.; Douheret, O.; Moreau, M.; Osswald, S.; Neyts, E.; Troadec, D.; Wagner, P.; Bogaerts, A.; Van Tendeloo, G.; Haenen, K. |
Title |
Characterization of nano-crystalline diamond films grown under continuous DC bias during plasma enhanced chemical vapor deposition |
Type |
A3 Journal article |
Year |
2009 |
Publication |
Materials Research Society symposium proceedings |
Abbreviated Journal |
|
Volume |
|
Issue |
1203 |
Pages |
|
Keywords |
A3 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Nanocrystalline diamond films have generated much interested due to their diamond-like properties and low surface roughness. Several techniques have been used to obtain a high re-nucleation rate, such as hydrogen poor or high methane concentration plasmas. In this work, the properties of nano-diamond films grown on silicon substrates using a continuous DC bias voltage during the complete duration of growth are studied. Subsequently, the layers were characterised by several morphological, structural and optical techniques. Besides a thorough investigation of the surface structure, using SEM and AFM, special attention was paid to the bulk structure of the films. The application of FTIR, XRD, multi wavelength Raman spectroscopy, TEM and EELS yielded a detailed insight in important properties such as the amount of crystallinity, the hydrogen content and grain size. Although these films are smooth, they are under a considerable compressive stress. FTIR spectroscopy points to a high hydrogen content in the films, while Raman and EELS indicate a high concentration of sp2 carbon. TEM and EELS show that these films consist of diamond nano-grains mixed with an amorphous sp2 bonded carbon, these results are consistent with the XRD and UV Raman spectroscopy data. |
Address |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
Wuhan |
Editor |
|
Language |
|
Wos |
|
Publication Date |
2010-03-27 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1946-4274; |
ISBN |
|
Additional Links |
UA library record |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:81646 |
Serial |
327 |
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 |
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 |
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 |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
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 |
Modeling PECVD growth of nanostructured carbon materials |
Type |
A1 Journal article |
Year |
2009 |
Publication |
High temperature material processes |
Abbreviated Journal |
High Temp Mater P-Us |
Volume |
13 |
Issue |
3/4 |
Pages |
399-412 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
We present here some of our modeling efforts for PECVD growth of nanostructured carbon materials with focus on amorphous hydrogenated carbon. Experimental data from an expanding thermal plasma setup were used as input for the simulations. Attention was focused both on the film growth mechanism, as well as on the hydrocarbon reaction mechanisms during growth of the films. It is found that the reaction mechanisms and sticking coefficients are dependent on the specific surface sites, and the structural properties of the growth radicals. The film growth results are in correspondence with the experiment. Furthermore, it is found that thin a-C:H films can be densified using an additional H-flux towards the substrate. |
Address |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000274202300012 |
Publication Date |
2010-02-01 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1093-3611; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:80991 |
Serial |
2138 |
Permanent link to this record |
|
|
|
Author |
Neyts, E.C.; Bogaerts, A. |
Title |
Modeling the growth of SWNTs and graphene on the atomic scale |
Type |
A1 Journal article |
Year |
2012 |
Publication |
ECS transactions |
Abbreviated Journal |
|
Volume |
45 |
Issue |
4 |
Pages |
73-78 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The possibility of application of nanomaterials is determined by our ability to control the properties of the materials, which are ultimately determined by their structure and hence their growth processes. We employ hybrid molecular dynamics / Monte Carlo (MD/MC) simulations to explore the growth of SWNTs and graphene on nickel as a catalyst, with the specific goal of unraveling the growth mechanisms. While the general observations are in agreement with the literature, we find a number of interesting phenomena to be operative which are crucial for the growth, and which are not accessible by MD simulations alone due to the associated time scale. Specifically, we observe metal mediated healing and restructuring processes to take place, reorganizing the carbon network during the initial nucleation step. In the case of carbon nanotube growth, this leads to the growth of tubes with a determinable chirality. In the case of graphene formation, we find that graphene is only formed at temperatures above 700 K. These results are of importance for understanding the growth mechanisms of these carbon nanomaterials on the fundamental level. |
Address |
|
Corporate Author |
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Thesis |
|
Publisher |
Electrochemical Society |
Place of Publication |
Pennington |
Editor |
|
Language |
|
Wos |
000316890000008 |
Publication Date |
2012-04-27 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1938-6737;1938-5862; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
2 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:108535 |
Serial |
2144 |
Permanent link to this record |
|
|
|
Author |
Bogaerts, A.; de Bleecker, K.; Georgieva, V.; Herrebout, D.; Kolev, I.; Madani, M.; Neyts, E. |
Title |
Numerical modeling for a better understanding of gas discharge plasmas |
Type |
A1 Journal article |
Year |
2005 |
Publication |
High temperature material processes |
Abbreviated Journal |
High Temp Mater P-Us |
Volume |
9 |
Issue |
3 |
Pages |
321-344 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000231634100001 |
Publication Date |
2005-10-07 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1093-3611; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
1 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:55832 |
Serial |
2398 |
Permanent link to this record |
|
|
|
Author |
Neyts, E.C. |
Title |
PECVD growth of carbon nanotubes : from experiment to simulation |
Type |
A1 Journal article |
Year |
2012 |
Publication |
Journal of vacuum science and technology: B: micro-electronics processing and phenomena |
Abbreviated Journal |
|
Volume |
30 |
Issue |
3 |
Pages |
030803-030803,17 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Nanostructured carbon materials show a tremendous variety in atomic structure, morphology, properties, and applications. As all properties are ultimately determined by the structure of the material, a thorough understanding of the growth mechanisms that give rise to the particular structure is critical. On many occasions, it has been shown that plasma enhanced growth can be strongly beneficial. This review will describe the authors current understanding of plasma enhanced growth of carbon nanotubes, the prototypical example of nanostructured carbon materials, as obtained from experiments, simulations, and modeling. Specific emphasis is put on where experiments and computational approaches correspond, and where they differ. Also, the current status on simulating PECVD growth of some other carbon nanomaterials is reviewed, including amorphous carbon, graphene, and metallofullerenes. Finally, computational challenges with respect to the simulation of PECVD growth are identified. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
Language |
|
Wos |
000305042000010 |
Publication Date |
2012-04-16 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2166-2746; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
42 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:97166 |
Serial |
2570 |
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 |
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 |
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) |
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Acco |
Place of Publication |
Leuven |
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978-90-334-9628-8 |
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UA library record |
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Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:128094 |
Serial |
4514 |
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Author |
Bogaerts, A.; Neyts, E.C. |
Title |
Plasma Technology: An Emerging Technology for Energy Storage |
Type |
A1 Journal article |
Year |
2018 |
Publication |
ACS energy letters |
Abbreviated Journal |
Acs Energy Lett |
Volume |
3 |
Issue |
4 |
Pages |
1013-1027 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Plasma technology is gaining increasing interest for gas conversion applications, such as CO2 conversion into value-added chemicals or renewable fuels, and N2 fixation from the air, to be used for the production of small building blocks for, e.g., mineral fertilizers. Plasma is generated by electric power and can easily be switched on/off, making it, in principle, suitable for using intermittent renewable electricity. In this Perspective article, we explain why plasma might be promising for this application. We briefly present the most common types of plasma reactors with their characteristic features, illustrating why some plasma types exhibit better energy efficiency than others. We also highlight current research in the fields of CO2 conversion (including the combined conversion of CO2 with CH4, H2O, or H2) as well as N2 fixation (for NH3 or NOx synthesis). Finally, we discuss the major limitations and steps to be taken for further improvement. |
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000430369600035 |
Publication Date |
2018-04-13 |
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Edition |
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ISSN |
2380-8195 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
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Times cited |
56 |
Open Access |
OpenAccess |
Notes |
Universiteit Antwerpen, TOP research project 32249 ; Fonds Wetenschappelijk Onderzoek, G.0217.14N G.0254.14N G.0383.16N ; |
Approved |
Most recent IF: NA |
Call Number |
PLASMANT @ plasmant @c:irua:150358 |
Serial |
4919 |
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Author |
Khalilov, U.; Vets, C.; Neyts, E.C. |
Title |
Molecular evidence for feedstock-dependent nucleation mechanisms of CNTs |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Nanoscale Horizons |
Abbreviated Journal |
Nanoscale Horiz. |
Volume |
4 |
Issue |
3 |
Pages |
674-682 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Atomic scale simulations have been shown to be a powerful tool for elucidating the growth mechanisms of carbon nanotubes. The growth picture is however not entirely clear yet due to the gap between current simulations and real experiments. We here simulate for the first time the nucleation and subsequent growth of single-wall carbon nanotubes (SWNTs) from oxygen-containing hydrocarbon feedstocks using the hybrid Molecular Dynamics/Monte Carlo technique. The underlying nucleation mechanisms of Ni-catalysed SWNT growth are discussed in detail. Specifically, we find that as a function of the feedstock, different carbon fractions may emerge as the main growth species, due to a competition between the feedstock decomposition, its rehydroxylation and its contribution to etching of the growing SWNT. This study provides a further understanding of the feedstock effects in SWNT growth in comparison with available experimental evidence as well as with<italic>ab initio</italic>and other simulation data, thereby reducing the simulation–experiment gap. |
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000471816500011 |
Publication Date |
2019-01-02 |
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ISSN |
2055-6756 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Times cited |
1 |
Open Access |
Not_Open_Access: Available from 03.01.2020
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Notes |
Fonds Wetenschappelijk Onderzoek, 12M1318N 1S22516N ; The authors gratefully acknowledge financial support from the Research Foundation Flanders (FWO), Belgium (Grant numbers 12M1318N and 1S22516N). The work was carried out in part using the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by FWO and the Flemish Government (Department EWI). We thank Prof. A. C. T. van Duin for sharing the reax-code and forcefield parameters. |
Approved |
Most recent IF: NA |
Call Number |
PLASMANT @ plasmant @UA @ admin @ c:irua:159658 |
Serial |
5169 |
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Author |
Grubova, I.Y.; Surmeneva, M.A.; Surmenev, R.A.; Neyts, E.C. |
Title |
Effect of van der Waals interactions on the adhesion strength at the interface of the hydroxyapatite-titanium biocomposite : a first-principles study |
Type |
A1 Journal article |
Year |
2020 |
Publication |
RSC advances |
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Volume |
10 |
Issue |
62 |
Pages |
37800-37805 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Hydroxyapatite (HAP) is frequently used as biocompatible coating on Ti-based implants. In this context, the HAP-Ti adhesion is of crucial importance. Here, we report ab initio calculations to investigate the influence of Si incorporation into the amorphous calcium-phosphate (a-HAP) structure on the interfacial bonding mechanism between the a-HAP coating and an amorphous titanium dioxide (a-TiO2) substrate, contrasting two different density functionals: PBE-GGA, and DFT-D3, which are capable of describing the influence of the van der Waals (vdW) interactions. In particular, we discuss the effect of dispersion on the work of adhesion (W-ad), equilibrium geometries, and charge density difference (CDD). We find that replacement of P by Si in a-HAP (a-Si-HAP) with the creation of OH vacancies as charge compensation results in a significant increase in the bond strength between the coating and substrate in the case of using the PBE-GGA functional. However, including the vdW interactions shows that these forces considerably contribute to the W-ad. We show that the difference (W-ad – W-ad(vdW)) is on average more than 1.1 J m(-2) and 0.5 J m(-2) for a-HAP/a-TiO2 and a-Si-HAP/a-TiO2, respectively. These results reveal that including vdW interactions is essential for accurately describing the chemical bonding at the a-HAP/a-TiO2 interface. |
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000583523300025 |
Publication Date |
2020-10-14 |
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UA library record; WoS full record; WoS citing articles |
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Notes |
; The authors gratefully acknowledge financial support from the Russian president's grant MK-330.2020.8 and BOF Fellowships for International Joint PhD students funded by University of Antwerp (UAntwerp, project number 32545). The work was carried out at Tomsk Polytechnic University within the framework of Tomsk Polytechnic University Competitiveness Enhancement Program grant and in part using the Turing HPC infrastructure of the CalcUA core facility of the UAntwerp, a division of the Flemish Supercomputer Centre (VSC), funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerp, Belgium. ; |
Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:173603 |
Serial |
6499 |
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Author |
Marinov, D.; de Marneffe, J.-F.; Smets, Q.; Arutchelvan, G.; Bal, K.M.; Voronina, E.; Rakhimova, T.; Mankelevich, Y.; El Kazzi, S.; Nalin Mehta, A.; Wyndaele, P.-J.; Heyne, M.H.; Zhang, J.; With, P.C.; Banerjee, S.; Neyts, E.C.; Asselberghs, I.; Lin, D.; De Gendt, S. |
Title |
Reactive plasma cleaning and restoration of transition metal dichalcogenide monolayers |
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A1 Journal article |
Year |
2021 |
Publication |
npj 2D Materials and Applications |
Abbreviated Journal |
npj 2D Mater Appl |
Volume |
5 |
Issue |
1 |
Pages |
17 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The cleaning of two-dimensional (2D) materials is an essential step in the fabrication of future devices, leveraging their unique physical, optical, and chemical properties. Part of these emerging 2D materials are transition metal dichalcogenides (TMDs). So far there is limited understanding of the cleaning of “monolayer” TMD materials. In this study, we report on the use of downstream H<sub>2</sub>plasma to clean the surface of monolayer WS<sub>2</sub>grown by MOCVD. We demonstrate that high-temperature processing is essential, allowing to maximize the removal rate of polymers and to mitigate damage caused to the WS<sub>2</sub>in the form of sulfur vacancies. We show that low temperature in situ carbonyl sulfide (OCS) soak is an efficient way to resulfurize the material, besides high-temperature H<sub>2</sub>S annealing. The cleaning processes and mechanisms elucidated in this work are tested on back-gated field-effect transistors, confirming that transport properties of WS<sub>2</sub>devices can be maintained by the combination of H<sub>2</sub>plasma cleaning and OCS restoration. The low-damage plasma cleaning based on H<sub>2</sub>and OCS is very reproducible, fast (completed in a few minutes) and uses a 300 mm industrial plasma etch system qualified for standard semiconductor pilot production. This process is, therefore, expected to enable the industrial scale-up of 2D-based devices, co-integrated with silicon technology. |
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000613258900001 |
Publication Date |
2021-01-28 |
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ISSN |
2397-7132 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Open Access |
OpenAccess |
Notes |
Daniil Marinov has received funding from the European Union’s Horizon 2020 research and innovation program under the Marie Sklodowska-Curie grant agreement No 752164. Ekaterina Voronina, Yuri Mankelevitch, and Tatyana Rakhimova are thankful to the Russian Science Foundation (RSF) for financial support (Grant No. 16-12-10361). This study was carried out using the equipment of the shared research facilities of high-performance computing resources at Lomonosov Moscow State University and the computational resources and services of the HPC core facility CalcUA of the University of Antwerp, and VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO) and the Flemish Government. Patrick With gratefully acknowledges imec’s CTO office for financial support during his stay at imec. The authors thank Mr. Surajit Sutar (imec) for his help during sample electrical characterization, and Patrick Verdonck for lab processing. Jean-François de Marneffe thank Prof. Simone Napolitano from the Free University of Brussels for useful discussions on irreversibly adsorbed polymer layers, and Cédric Huyghebaert (imec) for his continuous support in the framework of the Graphene FET Flagship core project. All authors acknowledge the support of imec’s pilot line and materials characterization and analysis (MCA) group, namely Jonathan Ludwig, Stefanie Sergeant, Thomas Nuytten, Olivier Richard, and Thierry Conard. Finally, Daniil Marinov thank Mikhail Krishtab (imec/KU Leuven) for his help in selecting the optimal plasma etch system for this work. Part of this project has received funding from the European Union’s Horizon 2020 research and innovation program under grant agreement No 649953. |
Approved |
Most recent IF: NA |
Call Number |
PLASMANT @ plasmant @c:irua:175871 |
Serial |
6671 |
Permanent link to this record |