| Home | << 1 2 3 4 5 6 7 >> |
|
| Records | |||||
|---|---|---|---|---|---|
| Author | Neyts, E.C.; Ostrikov, K.K.; Sunkara, M.K.; Bogaerts, A. | ||||
| Title | Plasma Catalysis: Synergistic Effects at the Nanoscale | Type | A1 Journal article | ||
| Year | 2015 | Publication | Chemical reviews | Abbreviated Journal | Chem Rev |
| Volume | 115 | Issue | 115 | Pages | 13408-13446 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Thermal-catalytic gas processing is integral to many current industrial processes. Ever-increasing demands on conversion and energy efficiencies are a strong driving force for the development of alternative approaches. Similarly, synthesis of several functional materials (such as nanowires and nanotubes) demands special processing conditions. Plasma catalysis provides such an alternative, where the catalytic process is complemented by the use of plasmas that activate the source gas. This combination is often observed to result in a synergy between plasma and catalyst. This Review introduces the current state-of-the-art in plasma catalysis, including numerous examples where plasma catalysis has demonstrated its benefits or shows future potential, including CO2 conversion, hydrocarbon reforming, synthesis of nanomaterials, ammonia production, and abatement of toxic waste gases. The underlying mechanisms governing these applications, as resulting from the interaction between the plasma and the catalyst, render the process highly complex, and little is known about the factors leading to the often-observed synergy. This Review critically examines the catalytic mechanisms relevant to each specific application. | ||||
| Address | Department of Chemistry, Research Group PLASMANT, Universiteit Antwerpen , Universiteitsplein 1, 2610 Wilrijk-Antwerp, Belgium | ||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | English | Wos | 000367563000006 | Publication Date | 2015-11-30 |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0009-2665 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor  |
47.928 | Times cited | 204 | Open Access | |
| Notes | ECN and AB gratefully acknowledge financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant Number G.0217.14N. KO acknowledges partial support by the Australian Research Council and CSIRO’s OCE Science Leaders Program. MKS acknowledges partial support from US National Science Foundation through grants DMS 1125909 and EPSCoR 1355448 and also PhD students Babajide Ajayi, Apolo Nambo and Maria Carreon for their help. | Approved | Most recent IF: 47.928; 2015 IF: 46.568 | ||
| Call Number | c:irua:130001 | Serial | 3993 | ||
| Permanent link to this record | |||||
| Author | Ostrikov, K.; Neyts, E.C.; Meyyappan, M. | ||||
| Title | Plasma nanoscience : from nano-solids in plasmas to nano-plasmas in solids | Type | A1 Journal article | ||
| Year | 2013 | Publication | Advances in physics | Abbreviated Journal | Adv Phys |
| Volume | 62 | Issue | 2 | Pages | 113-224 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The unique plasma-specific features and physical phenomena in the organization of nanoscale soild-state systems in a broad range of elemental composition, structure, and dimensionality are critically reviewed. These effects lead to the possibility to localize and control energy and matter at nanoscales and to produce self-organized nano-solids with highly unusual and superior properties. A unifying conceptual framework based on the control of production, transport, and self-organization of precursor species is introduced and a variety of plasma-specific non-equilibrium and kinetics-driven phenomena across the many temporal and spatial scales is explained. When the plasma is localized to micrometer and nanometer dimensions, new emergent phenomena arise. The examples range from semiconducting quantum dots and nanowires, chirality control of single-walled carbon nanotubes, ultra-fine manipulation of graphenes, nano-diamond, and organic matter to nano-plasma effects and nano-plasmas of different states of matter. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000320913600001 | Publication Date | 2013-06-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0001-8732;1460-6976; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
21.818 | Times cited | 380 | Open Access | |
| Notes | Approved | Most recent IF: 21.818; 2013 IF: 18.062 | |||
| Call Number | UA @ lucian @ c:irua:108723 | Serial | 2639 | ||
| Permanent link to this record | |||||
| Author | Khalilov, U.; Bogaerts, A.; Neyts, E.C. | ||||
| Title | Toward the Understanding of Selective Si Nano-Oxidation by Atomic Scale Simulations | Type | A1 Journal article | ||
| Year | 2017 | Publication | Accounts of chemical research | Abbreviated Journal | Accounts Chem Res |
| Volume | 50 | Issue | 50 | Pages | 796-804 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The continuous miniaturization of nanodevices, such as transistors, solar cells, and optical fibers, requires the controlled synthesis of (ultra)thin gate oxides (<10 nm), including Si gate-oxide (SiO2) with high quality at the atomic scale. Traditional thermal growth of SiO2 on planar Si surfaces, however, does not allow one to obtain such ultrathin oxide due to either the high oxygen diffusivity at high temperature or the very low sticking ability of incident oxygen at low temperature. Two recent techniques, both operative at low (room) temperature, have been put forward to overcome these obstacles: (i) hyperthermal oxidation of planar Si surfaces and (ii) thermal or plasma-assisted oxidation of nonplanar Si surfaces, including Si nanowires (SiNWs). These nanooxidation processes are, however, often difficult to study experimentally, due to the key intermediate processes taking place on the nanosecond time scale. In this Account, these Si nano-oxidation techniques are discussed from a computational point of view and compared to both hyperthermal and thermal oxidation experiments, as well as to well-known models of thermal oxidation, including the Deal−Grove, Cabrera−Mott, and Kao models and several alternative mechanisms. In our studies, we use reactive molecular dynamics (MD) and hybrid MD/Monte Carlo simulation techniques, applying the Reax force field. The incident energy of oxygen species is chosen in the range of 1−5 eV in hyperthermal oxidation of planar Si surfaces in order to prevent energy-induced damage. It turns out that hyperthermal growth allows for two growth modes, where the ultrathin oxide thickness depends on either (1) only the kinetic energy of the incident oxygen species at a growth temperature below Ttrans = 600 K, or (2) both the incident energy and the growth temperature at a growth temperature above Ttrans. These modes are specific to such ultrathin oxides, and are not observed in traditional thermal oxidation, nor theoretically considered by already existing models. In the case of thermal or plasma-assisted oxidation of small Si nanowires, on the other hand, the thickness of the ultrathin oxide is a function of the growth temperature and the nanowire diameter. Below Ttrans, which varies with the nanowire diameter, partially oxidized SiNW are formed, whereas complete oxidation to a SiO2 nanowire occurs only above Ttrans. In both nano-oxidation processes at lower temperature (T < Ttrans), final sandwich c-Si|SiOx|a-SiO2 structures are obtained due to a competition between overcoming the energy barrier to penetrate into Si subsurface layers and the compressive stress (∼2−3 GPa) at the Si crystal/oxide interface. The overall atomic-simulation results strongly indicate that the thickness of the intermediate SiOx (x < 2) region is very limited (∼0.5 nm) and constant irrespective of oxidation parameters. Thus, control over the ultrathin SiO2 thickness with good quality is indeed possible by accurately tuning the oxidant energy, oxidation temperature and surface curvature. In general, we discuss and put in perspective these two oxidation mechanisms for obtaining controllable ultrathin gate-oxide films, offering a new route toward the fabrication of nanodevices via selective nano-oxidation. |
||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000399859800016 | Publication Date | 2017-04-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0001-4842 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
20.268 | Times cited | 5 | Open Access | OpenAccess |
| Notes | Fonds Wetenschappelijk Onderzoek, 12M1315N ; | Approved | Most recent IF: 20.268 | ||
| Call Number | PLASMANT @ plasmant @ c:irua:142638 | Serial | 4561 | ||
| Permanent link to this record | |||||
| Author | Neyts, E.C.; Shibuta, Y.; van Duin, A.C.T.; Bogaerts, A. | ||||
| Title | Catalyzed growth of carbon nanotube with definable chirality by hybrid molecular dynamics-force biased Monte Carlo simulations | Type | A1 Journal article | ||
| Year | 2010 | Publication | ACS nano | Abbreviated Journal | Acs Nano |
| Volume | 4 | Issue | 11 | Pages | 6665-6672 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Metal-catalyzed growth mechanisms of carbon nanotubes (CNTs) were studied by hybrid molecular dynamics−Monte Carlo simulations using a recently developed ReaxFF reactive force field. Using this novel approach, including relaxation effects, a CNT with definable chirality is obtained, and a step-by-step atomistic description of the nucleation process is presented. Both root and tip growth mechanisms are observed. The importance of the relaxation of the network is highlighted by the observed healing of defects. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000284438000043 | Publication Date | 2010-10-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1936-0851;1936-086X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
13.942 | Times cited | 129 | Open Access | |
| Notes | Approved | Most recent IF: 13.942; 2010 IF: 9.865 | |||
| Call Number | UA @ lucian @ c:irua:84759 | Serial | 294 | ||
| Permanent link to this record | |||||
| Author | Neyts, E.C.; van Duin, A.C.T.; Bogaerts, A. | ||||
| Title | Changing chirality during single-walled carbon nanotube growth : a reactive molecular dynamics/Monte Carlo study | Type | A1 Journal article | ||
| Year | 2011 | Publication | Journal of the American Chemical Society | Abbreviated Journal | J Am Chem Soc |
| Volume | 133 | Issue | 43 | Pages | 17225-17231 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The growth mechanism and chirality formation of a single-walled carbon nanotube (SWNT) on a surface-bound nickel nanocluster are investigated by hybrid reactive molecular dynamics/force-biased Monte Carlo simulations. The validity of the interatomic potential used, the so-called ReaxFF potential, for simulating catalytic SWNT growth is demonstrated. The SWNT growth process was found to be in agreement with previous studies and observed to proceed through a number of distinct steps, viz., the dissolution of carbon in the metallic particle, the surface segregation of carbon with the formation of aggregated carbon clusters on the surface, the formation of graphitic islands that grow into SWNT caps, and finally continued growth of the SWNT. Moreover, it is clearly illustrated in the present study that during the growth process, the carbon network is continuously restructured by a metal-mediated process, thereby healing many topological defects. It is also found that a cap can nucleate and disappear again, which was not observed in previous simulations. Encapsulation of the nanoparticle is observed to be prevented by the carbon network migrating as a whole over the cluster surface. Finally, for the first time, the chirality of the growing SWNT cap is observed to change from (11,0) over (9,3) to (7,7). It is demonstrated that this change in chirality is due to the metal-mediated restructuring process. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000297380900026 | Publication Date | 2011-10-06 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0002-7863;1520-5126; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
13.858 | Times cited | 116 | Open Access | |
| Notes | Approved | Most recent IF: 13.858; 2011 IF: 9.907 | |||
| Call Number | UA @ lucian @ c:irua:92043 | Serial | 309 | ||
| Permanent link to this record | |||||
| Author | Neyts, E.C.; van Duin, A.C.T.; Bogaerts, A. | ||||
| Title | Insights in the plasma-assisted growth of carbon nanotubes through atomic scale simulations : effect of electric field | Type | A1 Journal article | ||
| Year | 2012 | Publication | Journal of the American Chemical Society | Abbreviated Journal | J Am Chem Soc |
| Volume | 134 | Issue | 2 | Pages | 1256-1260 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Carbon nanotubes (CNTs) are nowadays routinely grown in a thermal CVD setup. State-of-the-art plasma-enhanced CVD (PECVD) growth, however, offers advantages over thermal CVD. A lower growth temperature and the growth of aligned freestanding single-walled CNTs (SWNTs) makes the technique very attractive. The atomic scale growth mechanisms of PECVD CNT growth, however, remain currently entirely unexplored. In this contribution, we employed molecular dynamics simulations to focus on the effect of applying an electric field on the SWNT growth process, as one of the effects coming into play in PECVD. Using sufficiently strong fields results in (a) alignment of the growing SWNTs, (b) a better ordering of the carbon network, and (c) a higher growth rate relative to thermal growth rate. We suggest that these effects are due to the small charge transfer occurring in the Ni/C system. These simulations constitute the first study of PECVD growth of SWNTs on the atomic level. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000301084300086 | Publication Date | 2011-11-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0002-7863;1520-5126; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
13.858 | Times cited | 56 | Open Access | |
| Notes | Approved | Most recent IF: 13.858; 2012 IF: 10.677 | |||
| Call Number | UA @ lucian @ c:irua:97163 | Serial | 1673 | ||
| Permanent link to this record | |||||
| Author | Nematollahi, P.; Barbiellini, B.; Bansil, A.; Lamoen, D.; Qingying, J.; Mukerjee, S.; Neyts, E.C. | ||||
| Title | Identification of a Robust and Durable FeN4CxCatalyst for ORR in PEM Fuel Cells and the Role of the Fifth Ligand | Type | A1 Journal article | ||
| Year | 2022 | Publication | ACS catalysis | Abbreviated Journal | Acs Catal |
| Volume | Issue | Pages | 7541-7549 | ||
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Although recent studies have advanced the understanding of pyrolyzed Fe−N−C materials as oxygen reduction reaction (ORR) catalysts, the atomic and electronic structures of the active sites and their detailed reaction mechanisms still remain unknown. Here, based on first-principles density functional theory (DFT) computations, we discuss the electronic structures of three FeN4 catalytic centers with different local topologies of the surrounding C atoms with a focus on unraveling the mechanism of their ORR activity in acidic electrolytes. Our study brings back a forgotten, synthesized pyridinic Fe−N coordinate to the community’s attention, demonstrating that this catalyst can exhibit excellent activity for promoting direct four-electron ORR through the addition of a fifth ligand such as −NH2, −OH, and −SO4. We also identify sites with good stability properties through the combined use of our DFT calculations and Mössbauer spectroscopy data. |
||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000823193100001 | Publication Date | 2022-06-10 | |
| 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 full record; WoS citing articles | |
| Impact Factor |
12.9 | Times cited | Open Access | OpenAccess | |
| Notes | Basic Energy Sciences, DE-FG02-07ER46352 ; Fonds Wetenschappelijk Onderzoek, 1261721N ; Opetus- ja Kulttuuriministeri?; Department of Energy, DE-EE0008416 ; | Approved | Most recent IF: 12.9 | ||
| Call Number | EMAT @ emat @c:irua:189000 | Serial | 7073 | ||
| Permanent link to this record | |||||
| Author | Cui, Z.; Meng, S.; Yi, Y.; Jafarzadeh, A.; Li, S.; Neyts, E.C.; Hao, Y.; Li, L.; Zhang, X.; Wang, X.; Bogaerts, A. | ||||
| Title | Plasma-catalytic methanol synthesis from CO₂ hydrogenation over a supported Cu cluster catalyst : insights into the reaction mechanism | Type | A1 Journal article | ||
| Year | 2022 | Publication | Acs Catalysis | Abbreviated Journal | Acs Catal |
| Volume | 12 | Issue | 2 | Pages | 1326-1337 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Plasma-catalytic CO, hydrogenation for methanol production is gaining increasing interest, but our understanding of its reaction mechanism remains primitive. We present a combined experimental/computational study on plasma-catalytic CO, hydrogenation to CH3OH over a size-selected Cu/gamma-Al2O3 catalyst. Our experiments demonstrate a synergistic effect between the Cu/gamma-Al2O3 catalyst and the CO2/H-2 plasma, achieving a CO2 conversion of 10% at 4 wt % Cu loading and a CH3OH selectivity near 50% further rising to 65% with H2O addition (for a H2O/CO2 ratio of 1). Furthermore, the energy consumption for CH3OH production was more than 20 times lower than with plasma only. We carried out density functional theory calculations over a Cu-13/gamma-Al2O3 model, which reveal that the interfacial sites of the Cu-13 cluster and gamma-Al2O3 support show a bifunctional effect: they not only activate the CO2 molecules but also strongly adsorb key intermediates to promote their hydrogenation further. Reactive plasma species can regulate the catalyst surface reactions via the Eley-Rideal (E-R) mechanism, which accelerates the hydrogenation process and promotes the generation of the key intermediates. H2O can promote the CH3OH desorption by competitive adsorption over the Cu-13/gamma-Al2O3 surface. This study provides new insights into CO2 hydrogenation through plasma catalysis, and it provides inspiration for the conversion of some other small molecules (CH4, N-2, CO, etc.) by plasma catalysis using supported-metal clusters. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000742735600001 | Publication Date | 2022-01-07 | |
| 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 |
12.9 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 12.9 | |||
| Call Number | UA @ admin @ c:irua:186416 | Serial | 7192 | ||
| Permanent link to this record | |||||
| Author | Villarreal, R.; Lin, P.-C.; Faraji, F.; Hassani, N.; Bana, H.; Zarkua, Z.; Nair, M.N.; Tsai, H.-C.; Auge, M.; Junge, F.; Hofsaess, H.C.; De Gendt, S.; De Feyter, S.; Brems, S.; Ahlgren, E.H.; Neyts, E.C.; Covaci, L.; Peeters, F.M.; Neek-Amal, M.; Pereira, L.M.C. | ||||
| Title | Breakdown of universal scaling for nanometer-sized bubbles in graphene | Type | A1 Journal article | ||
| Year | 2021 | Publication | Nano Letters | Abbreviated Journal | Nano Lett |
| Volume | 21 | Issue | 19 | Pages | 8103-8110 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We report the formation of nanobubbles on graphene with a radius of the order of 1 nm, using ultralow energy implantation of noble gas ions (He, Ne, Ar) into graphene grown on a Pt(111) surface. We show that the universal scaling of the aspect ratio, which has previously been established for larger bubbles, breaks down when the bubble radius approaches 1 nm, resulting in much larger aspect ratios. Moreover, we observe that the bubble stability and aspect ratio depend on the substrate onto which the graphene is grown (bubbles are stable for Pt but not for Cu) and trapped element. We interpret these dependencies in terms of the atomic compressibility of the noble gas as well as of the adhesion energies between graphene, the substrate, and trapped atoms. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000709549100026 | Publication Date | 2021-09-14 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1530-6984 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
12.712 | Times cited | 12 | Open Access | OpenAccess |
| Notes | Approved | Most recent IF: 12.712 | |||
| Call Number | UA @ admin @ c:irua:184137 | Serial | 6857 | ||
| Permanent link to this record | |||||
| Author | Chernozem, R., V; Romanyuk, K.N.; Grubova, I.; Chernozem, P., V.; Surmeneva, M.A.; Mukhortova, Y.R.; Wilhelm, M.; Ludwig, T.; Mathur, S.; Kholkin, A.L.; Neyts, E.; Parakhonskiy, B.; Skirtach, A.G.; Surmenev, R.A. | ||||
| Title | Enhanced piezoresponse and surface electric potential of hybrid biodegradable polyhydroxybutyrate scaffolds functionalized with reduced graphene oxide for tissue engineering | Type | A1 Journal article | ||
| Year | 2021 | Publication | Nano Energy | Abbreviated Journal | Nano Energy |
| Volume | 89 | Issue | B | Pages | 106473 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Piezoelectricity is considered to be one of the key functionalities in biomaterials to boost bone tissue regeneration, however, integrating biocompatibility, biodegradability and 3D structure with pronounced piezoresponse remains a material challenge. Herein, novel hybrid biocompatible 3D scaffolds based on biodegradable poly(3-hydroxybutyrate) (PHB) and reduced graphene oxide (rGO) flakes have been developed. Nanoscale insights revealed a more homogenous distribution and superior surface potential values of PHB fibers (33 +/- 29 mV) with increasing rGO content up to 1.0 wt% (314 +/- 31 mV). The maximum effective piezoresponse was detected at 0.7 wt% rGO content, demonstrating 2.5 and 1.7 times higher out-of-plane and in-plane values, respectively, than that for pure PHB fibers. The rGO addition led to enhanced zigzag chain formation between paired lamellae in PHB fibers. In contrast, a further increase in rGO content reduced the alpha-crystal size and prevented zigzag chain conformation. A corresponding model explaining structural and molecular changes caused by rGO addition in electrospun PHB fibers is proposed. In addition, finite element analysis revealed a negligible vertical piezoresponse compared to lateral piezoresponse in uniaxially oriented PHB fibers based on alpha-phase (P2(1)2(1)2(1) space group). Thus, the present study demonstrates promising results for the development of biodegradable hybrid 3D scaffolds with an enhanced piezoresponse for various tissue engineering applications. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000703592700002 | Publication Date | 2021-08-31 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2211-2855 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
12.343 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 12.343 | |||
| Call Number | UA @ admin @ c:irua:182579 | Serial | 7914 | ||
| Permanent link to this record | |||||
| Author | Khalilov, U.; Bogaerts, A.; Neyts, E.C. | ||||
| Title | Atomic scale simulation of carbon nanotube nucleation from hydrocarbon precursors | Type | A1 Journal article | ||
| Year | 2015 | Publication | Nature communications | Abbreviated Journal | Nat Commun |
| Volume | 6 | Issue | 6 | Pages | 10306 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Atomic scale simulations of the nucleation and growth of carbon nanotubes is essential for understanding their growth mechanism. In spite of over twenty years of simulation efforts in this area, limited progress has so far been made on addressing the role of the hydrocarbon growth precursor. Here we report on atomic scale simulations of cap nucleation of single-walled carbon nanotubes from hydrocarbon precursors. The presented mechanism emphasizes the important role of hydrogen in the nucleation process, and is discussed in relation to previously presented mechanisms. In particular, the role of hydrogen in the appearance of unstable carbon structures during in situ experimental observations as well as the initial stage of multi-walled carbon nanotube growth is discussed. The results are in good agreement with available experimental and quantum-mechanical results, and provide a basic understanding of the incubation and nucleation stages of hydrocarbon-based CNT growth at the atomic level. | ||||
| Address | PLASMANT research group, Department of Chemistry, University of Antwerp, Universiteitsplein 1, 2610 Antwerpen, Belgium | ||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | English | Wos | 000367584500001 | Publication Date | 2015-12-22 |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2041-1723 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
12.124 | Times cited | 37 | Open Access | |
| Notes | The authors gratefully acknowledge financial support from the Fund of Scientific Research Flanders (FWO), Belgium, grant number 12M1315N. The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. We thank Professor Adri C. T. van Duin for sharing the ReaxFF code. | Approved | Most recent IF: 12.124; 2015 IF: 11.470 | ||
| Call Number | c:irua:129975 | Serial | 3990 | ||
| Permanent link to this record | |||||
| Author | Faraji, F.; Neyts, E.C.; Milošević, M.V.; Peeters, F.M. | ||||
| Title | Capillary Condensation of Water in Graphene Nanocapillaries | Type | A1 Journal ArticleUA | ||
| Year | 2024 | Publication | Nano Letters | Abbreviated Journal | Nano Lett. |
| Volume | 24 | Issue | 18 | Pages | 5625-5630 |
| Keywords | A1 Journal Article; CMT | ||||
| Abstract | Recent experiments have revealed that the macroscopic Kelvin equation remains surprisingly accurate even for nanoscale capillaries. This phenomenon was so far explained by the oscillatory behavior of the solid−liquid interfacial free energy. We here demonstrate thermodynamic and capillarity inconsistencies with this explanation. After revising the Kelvin equation, we ascribe its validity at nanoscale confinement to the effect of disjoining pressure. To substantiate our hypothesis, we employed molecular dynamics simulations to evaluate interfacial heat transfer and wetting properties. Our assessments unveil a breakdown in a previously established proportionality between the work of adhesion and the Kapitza conductance at capillary heights below 1.3 nm, where the dominance of the work of adhesion shifts primarily from energy to entropy. Alternatively, the peak density of the initial water layer can effectively probe the work of adhesion. Unlike under bulk conditions, high confinement renders the work of adhesion entropically unfavorable. |
||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2024-05-08 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1530-6984 | ISBN | Additional Links | ||
| Impact Factor |
10.8 | Times cited | Open Access | ||
| Notes | This work was supported by Research Foundation-Flanders (FWO, project No. G099219N). The computational resources used in this work were provided by the HPC core facility CalcUA of the University of Antwerp, and the Flemish Supercomputer Center (VSC), funded by FWO and the Flemish Government. | Approved | Most recent IF: 10.8; 2024 IF: 12.712 | ||
| Call Number | UA @ lucian @ | Serial | 9123 | ||
| Permanent link to this record | |||||
| 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 | UA @ lucian @ c:irua:150880 | Serial | 4963 | ||
| Permanent link to this record | |||||
| Author | Yi, Y.; Wang, X.; Jafarzadeh, A.; Wang, L.; Liu, P.; He, B.; Yan, J.; Zhang, R.; Zhang, H.; Liu, X.; Guo, H.; Neyts, E.C.; Bogaerts, A. | ||||
| Title | Plasma-Catalytic Ammonia Reforming of Methane over Cu-Based Catalysts for the Production of HCN and H2at Reduced Temperature | Type | A1 Journal article | ||
| Year | 2021 | Publication | Acs Catalysis | Abbreviated Journal | Acs Catal |
| Volume | 11 | Issue | 3 | Pages | 1765-1773 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Industrial production of HCN from NH3 and CH4 not only uses precious Pt or Pt−Rh catalysts but also requires extremely high temperatures (∼1600 K). From an energetic, operational, and safety perspective, a drastic decrease in temperature is highly desirable. Here, we report ammonia reforming of methane for the production of HCN and H2 at 673 K by the combination of CH4/NH3 plasma and a supported Cu/silicalite-1 catalyst. 30% CH4 conversion has been achieved with 79% HCN selectivity. Catalyst characterization and plasma diagnostics reveal that the excellent reaction performance is attributed to metallic Cu active sites. In addition, we propose a possible reaction pathway, viz. E-R reactions with N, NH, NH2, and CH radicals produced in the plasma, for the production of HCN, based on density functional theory calculations. Importantly, the Cu/silicalite-1 catalyst costs less than 5% of the commercial Pt mesh catalyst. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000618540300057 | Publication Date | 2021-02-05 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2155-5435 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
10.614 | Times cited | Open Access | OpenAccess | |
| Notes | Universiteit Antwerpen, 32249 ; China Postdoctoral Science Foundation, 2015M580220 2016T90217 ; PetroChina Innovation Foundation, 2018D-5007-0501 ; National Natural Science Foundation of China, 21503032 ; We acknowledge financial support from the National Natural Science Foundation of China [21503032], the China Postdoctoral Science Foundation [grant numbers 2015M580220 and 2016T90217, 2016], the PetroChina Innovation Foundation [2018D-5007-0501], and the TOP research project of the Research Fund of the University of Antwerp [grant ID 32249]. | Approved | Most recent IF: 10.614 | ||
| Call Number | PLASMANT @ plasmant @c:irua:175880 | Serial | 6675 | ||
| 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 | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000835946500001 | Publication Date | 2022-07-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1944-8244 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
9.5 | Times cited | 1 | 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 | 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 | |||||
| Corporate Author | 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 | 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 | |||||
| Corporate Author | Thesis | ||||
| 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 | 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 | 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 | |||||
| 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 | UA @ lucian @ c:irua:114607 | Serial | 1686 | ||
| Permanent link to this record | |||||
| Author | Zhang, Y.-R.; Van Laer, K.; Neyts, E.C.; Bogaerts, A. | ||||
| Title | Can plasma be formed in catalyst pores? A modeling investigation | Type | A1 Journal article | ||
| Year | 2016 | Publication | Applied catalysis : B : environmental | Abbreviated Journal | Appl Catal B-Environ |
| Volume | 185 | Issue | 185 | Pages | 56-67 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | tWe investigate microdischarge formation inside catalyst pores by a two-dimensional fluid model forvarious pore sizes in the m-range and for various applied voltages. Indeed, this is a poorly understoodphenomenon in plasma catalysis. The calculations are performed for a dielectric barrier discharge inhelium, at atmospheric pressure. The electron and ion densities, electron temperature, electric field andpotential, as well as the electron impact ionization and excitation rate and the densities of excited plasmaspecies, are examined for a better understanding of the characteristics of the plasma inside a pore. Theresults indicate that the pore size and the applied voltage are critical parameters for the formation of amicrodischarge inside a pore. At an applied voltage of 20 kV, our calculations reveal that the ionizationmainly takes place inside the pore, and the electron density shows a significant increase near and inthe pore for pore sizes larger than 200m, whereas the effect of the pore on the total ion density isevident even for 10m pores. When the pore size is fixed at 30m, the presence of the pore has nosignificant influence on the plasma properties at an applied voltage of 2 kV. Upon increasing the voltage,the ionization process is enhanced due to the strong electric field and high electron temperature, andthe ion density shows a remarkable increase near and in the pore for voltages above 10 kV. These resultsindicate that the plasma species can be formed inside pores of structured catalysts (in the m range),and they may interact with the catalyst surface, and affect the plasma catalytic process. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000369452000006 | Publication Date | 2015-12-11 | |
| 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 | 75 | Open Access | |
| Notes | This work was supported by the Fund for Scientific ResearchFlanders (FWO) (Grant no. G.0217.14N), the National Natural Sci-ence Foundation of China (Grant no. 11405019), and the ChinaPostdoctoral Science Foundation (Grant no. 2015T80244). Theauthors are very grateful to V. Meynen for the useful discussions oncatalysts. This work was carried out in part using the Turing HPCinfrastructure at the CalcUA core facility of the Universiteit Antwer-pen, a division of the Flemish Supercomputer Center VSC, fundedby the Hercules Foundation, the Flemish Government (departmentEWI) and the University of Antwerp. | Approved | Most recent IF: 9.446 | ||
| Call Number | c:irua:129808 | Serial | 3984 | ||
| Permanent link to this record | |||||
| Author | Shirazi, M.; Neyts, E.C.; Bogaerts, A. | ||||
| Title | DFT study of Ni-catalyzed plasma dry reforming of methane | Type | A1 Journal article | ||
| Year | 2017 | Publication | Applied catalysis : B : environmental | Abbreviated Journal | Appl Catal B-Environ |
| Volume | 205 | Issue | 205 | Pages | 605-614 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | tWe investigated the plasma-assisted catalytic reactions for the production of value-added chemicalsfrom Ni-catalyzed plasma dry reforming of methane by means of density functional theory (DFT). Weinspected many activation barriers, from the early stage of adsorption of the major chemical fragmentsderived fromCH4andCO2molecules up to the formation of value-added chemicals at the surface, focusingon the formation of methanol, as well as the hydrogenation of C1and C2hydrocarbon fragments. Theactivation barrier calculations show that the presence of surface-bound H atoms and in some cases alsoremaining chemical fragments at the surface facilitates the formation of products. This implies that thehydrogenation of a chemical fragment on the hydrogenated crystalline surface is energetically favouredcompared to the simple hydrogenation of the chemical fragment at the bare Ni(111) surface. Indeed, thepresence of hydrogen modifies the electronic structure of the surface and the course of the reactions.We therefore conclude that surface-bound H atoms, and to some extent also the remaining chemicalfragments at the crystalline surface, induce the following effects: they facilitate associative desorption ofmethanol and ethane by increasing the rate of H-transfer to the adsorbed fragments while they impedehydrogenation of ethylene to ethane, thus promoting again the desorption of ethylene. Overall, they thusfacilitate the catalytic conversion of the formed fragments from CH4and CO2, into value-added chemicals.Finally, we believe that the retention of methane fragments, especially CH3, in the presence of surface-boundHatoms (as observed here for Ni) can be regarded as an identifier for the proper choice of a catalystfor the production of value-added chemicals. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000393931000063 | Publication Date | 2017-01-05 | |
| 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 | 26 | Open Access | OpenAccess |
| Notes | Financial support from the Reactive Atmospheric Plasmaprocessing –eDucation network (RAPID), through the EU 7thFramework Programme (grant agreement no. 606889) is grate-fully acknowledged. The calculations were performed using theTuring HPC infrastructure at the CalcUA core facility of the Univer-siteit Antwerpen, a division of the Flemish Supercomputer CenterVSC, funded by the Hercules Foundation, the Flemish | Approved | Most recent IF: 9.446 | ||
| Call Number | PLASMANT @ plasmant @ c:irua:139514 | Serial | 4343 | ||
| Permanent link to this record | |||||
| Author | Van der Paal, J.; Neyts, E.C.; Verlackt, C.C.W.; Bogaerts, A. | ||||
| Title | Effect of lipid peroxidation on membrane permeability of cancer and normal cells subjected to oxidative stress | Type | A1 Journal article | ||
| Year | 2016 | Publication | Chemical science | Abbreviated Journal | Chem Sci |
| Volume | 7 | Issue | 7 | Pages | 489-498 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We performed molecular dynamics simulations to investigate the effect of lipid peroxidation products on the structural and dynamic properties of the cell membrane. Our simulations predict that the lipid order in a phospholipid bilayer, as a model system for the cell membrane, decreases upon addition of lipid peroxidation products. Eventually, when all phospholipids are oxidized, pore formation can occur. This will allow reactive species, such as reactive oxygen and nitrogen species (RONS), to enter the cell and cause oxidative damage to intracellular macromolecules, such as DNA or proteins. On the other hand, upon increasing the cholesterol fraction of lipid bilayers, the cell membrane order increases, eventually reaching a certain threshold, from which cholesterol is able to protect the membrane against pore formation. This finding is crucial for cancer treatment by plasma technology, producing a large number of RONS, as well as for other cancer treatment methods that cause an increase in the concentration of extracellular RONS. Indeed, cancer cells contain less cholesterol than their healthy counterparts. Thus, they will be more vulnerable to the consequences of lipid peroxidation, eventually enabling the penetration of RONS into the interior of the cell, giving rise to oxidative stress, inducing pro-apoptotic factors. This provides, for the first time, molecular level insight why plasma can selectively treat cancer cells, while leaving their healthy counterparts undamaged, as is indeed experimentally demonstrated. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000366826900058 | Publication Date | 2015-10-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2041-6520 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
8.668 | Times cited | 106 | Open Access | |
| Notes | The authors acknowledge nancial support from the Fund for Scientic Research (FWO) Flanders, grant number G012413N. The calculations were performed in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. | Approved | Most recent IF: 8.668 | ||
| Call Number | c:irua:131058 | Serial | 3986 | ||
| Permanent link to this record | |||||
| Author | Bal, K.M.; Neyts, E.C. | ||||
| Title | Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations | Type | A1 Journal article | ||
| Year | 2016 | Publication | Chemical science | Abbreviated Journal | Chem Sci |
| Volume | 7 | Issue | 7 | Pages | 5280-5286 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Atomistic simulations can in principle provide an unbiased description of all mechanisms, intermediates, and products of complex chemical processes. However, due to the severe time scale limitation of conventional simulation techniques, unrealistically high simulation temperatures are usually applied, which are a poor approximation of most practically relevant low-temperature applications. In this work, we demonstrate the direct observation at the atomic scale of the pyrolysis and oxidation of n-dodecane at temperatures as low as 700 K through the use of a novel simulation technique, collective variable-driven hyperdynamics (CVHD). A simulated timescale of up to 39 seconds is reached. Product compositions and dominant mechanisms are found to be strongly temperature-dependent, and are consistent with experiments and kinetic models. These simulations provide a first atomic-level look at the full dynamics of the complicated fuel combustion process at industrially relevant temperatures and time scales, unattainable by conventional molecular dynamics simulations. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000380893900059 | Publication Date | 2016-05-05 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2041-6520 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
8.668 | Times cited | 22 | Open Access | |
| Notes | K. M. B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Fund for Scientic Research-Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), funded by the Hercules Foundation and the Flemish Government – department EWI. The authors would also like to thank S. Banerjee for assisting with the interpretation of the experimental results. | Approved | Most recent IF: 8.668 | ||
| Call Number | c:irua:134577 c:irua:135670 | Serial | 4105 | ||
| Permanent link to this record | |||||
| Author | Aussems, D.U.B.; Bal, K. M.; Morgan, T.W.; van de Sanden, M.C.M.; Neyts, E.C. | ||||
| Title | Atomistic simulations of graphite etching at realistic time scales | Type | A1 Journal article | ||
| Year | 2017 | Publication | Chemical science | Abbreviated Journal | Chem Sci |
| Volume | 8 | Issue | 10 | Pages | 7160-7168 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Hydrogen–graphite interactions are relevant to a wide variety of applications, ranging from astrophysics to fusion devices and nano-electronics. In order to shed light on these interactions, atomistic simulation using Molecular Dynamics (MD) has been shown to be an invaluable tool. It suffers, however, from severe timescale limitations. In this work we apply the recently developed Collective Variable-Driven Hyperdynamics (CVHD) method to hydrogen etching of graphite for varying inter-impact times up to a realistic value of 1 ms, which corresponds to a flux of 1020 m2 s1. The results show that the erosion yield, hydrogen surface coverage and species distribution are significantly affected by the time between impacts. This can be explained by the higher probability of C–C bond breaking due to the prolonged exposure to thermal stress and the subsequent transition from ion- to thermal-induced etching. This latter regime of thermal-induced etching – chemical erosion – is here accessed for the first time using atomistic simulations. In conclusion, this study demonstrates that accounting for long time-scales significantly affects ion bombardment simulations and should not be neglected in a wide range of conditions, in contrast to what is typically assumed. |
||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000411730500055 | Publication Date | 2017-08-24 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2041-6520 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
8.668 | Times cited | 3 | Open Access | OpenAccess |
| Notes | DIFFER is part of the Netherlands Organisation for Scientic Research (NWO). K. M. B. is funded as a PhD fellow (aspirant) of the FWO-Flanders (Fund for Scientic Research-Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government – department EWI. | Approved | Most recent IF: 8.668 | ||
| Call Number | PLASMANT @ plasmant @c:irua:145519 | Serial | 4707 | ||
| Permanent link to this record | |||||
| Author | Neyts, E.C.; Ostrikov, K.; Han, Z.J.; Kumar, S.; van Duin, A.C.T.; Bogaerts, A. | ||||
| Title | Defect healing and enhanced nucleation of carbon nanotubes by low-energy ion bombardment | Type | A1 Journal article | ||
| Year | 2013 | Publication | Physical review letters | Abbreviated Journal | Phys Rev Lett |
| Volume | 110 | Issue | 6 | Pages | 065501-65505 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Structural defects inevitably appear during the nucleation event that determines the structure and properties of single-walled carbon nanotubes. By combining ion bombardment experiments with atomistic simulations we reveal that ion bombardment in a suitable energy range allows these defects to be healed resulting in an enhanced nucleation of the carbon nanotube cap. The enhanced growth of the nanotube cap is explained by a nonthermal ion-induced graphene network restructuring mechanism. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | 000314687300022 | Publication Date | 2013-02-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0031-9007;1079-7114; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
8.462 | Times cited | 50 | Open Access | |
| Notes | Approved | Most recent IF: 8.462; 2013 IF: 7.728 | |||
| Call Number | UA @ lucian @ c:irua:105306 | Serial | 616 | ||
| Permanent link to this record | |||||
| Author | Engelmann, Y.; Mehta, P.; Neyts, E.C.; Schneider, W.F.; Bogaerts, A. | ||||
| Title | Predicted Influence of Plasma Activation on Nonoxidative Coupling of Methane on Transition Metal Catalysts | Type | A1 Journal article | ||
| Year | 2020 | Publication | Acs Sustainable Chemistry & Engineering | Abbreviated Journal | Acs Sustain Chem Eng |
| Volume | 8 | Issue | 15 | Pages | 6043-6054 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT) | ||||
| Abstract | The combination of catalysis and nonthermal plasma holds promise for enabling difficult chemical conversions. The possible synergy between both depends strongly on the nature of the reactive plasma species and the catalyst material. In this paper, we show how vibrationally excited species and plasma-generated radicals interact with transition metal catalysts and how changing the catalyst material can improve the conversion rates and product selectivity. We developed a microkinetic model to investigate the impact of vibrational excitations and plasma-generated radicals on the nonoxidative coupling of methane over transition metal surfaces. We predict a significant increase in ethylene formation for vibrationally excited methane. Plasma-generated radicals have a stronger impact on the turnover frequencies with high selectivity toward ethylene on noble catalysts and mixed selectivity on non-noble catalysts. In general, we show how the optimal catalyst material depends on the desired products as well as the plasma conditions. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000526884000025 | Publication Date | 2020-04-20 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2168-0485 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
8.4 | Times cited | Open Access | ||
| Notes | Herculesstichting; University of Notre Dame; Universiteit Antwerpen; Division of Engineering Education and Centers, EEC-1647722 ; We would like to thank Tom Butterworth for his work on methane vibrational distribution functions (VDF) and for sharing his thoughts and experiences on this matter, specifically regarding the VDF of the degenerate modes of methane. We ACS Sustainable Chemistry & Engineering pubs.acs.org/journal/ascecg Research Article https://dx.doi.org/10.1021/acssuschemeng.0c00906 ACS Sustainable Chem. Eng. 2020, 8, 6043−6054 6052 also acknowledge financial support from the DOC-PRO3 and the TOP-BOF projects of the University of Antwerp. This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (Department EWI), and the University of Antwerp. Support for W.F.S. was provided by the National Science Foundation under cooperative agreement no. EEC-1647722, an Engineering Research Center for the Innovative and Strategic Transformation of Alkane Resources (CISTAR). P.M. acknowledges support through the Eilers Graduate Fellowship of the University of Notre Dame. | Approved | Most recent IF: 8.4; 2020 IF: 5.951 | ||
| Call Number | PLASMANT @ plasmant @c:irua:169228 | Serial | 6366 | ||
| Permanent link to this record | |||||
| Author | Kovács, A.; Billen, P.; Cornet, I.; Wijnants, M.; Neyts, E.C. | ||||
| Title | Modeling the physicochemical properties of natural deep eutectic solvents : a review | Type | A1 Journal article | ||
| Year | 2020 | Publication | Chemsuschem | Abbreviated Journal | Chemsuschem |
| Volume | 13 | Issue | 15 | Pages | 3789-3804 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Biochemical Wastewater Valorization & Engineering (BioWaVE) | ||||
| Abstract | Natural deep eutectic solvents (NADES) are mixtures of naturally derived compounds with a significantly decreased melting point due to the specific interactions among the constituents. NADES have benign properties (low volatility, flammability, toxicity, cost) and tailorable physicochemical properties (by altering the type and molar ratio of constituents), hence they are often considered as a green alternative to common organic solvents. Modeling the relation between their composition and properties is crucial though, both for understanding and predicting their behavior. Several efforts were done to this end, yet this review aims at structuring the present knowledge as an outline for future research. First, we reviewed the key properties of NADES and relate them to their structure based on the available experimental data. Second, we reviewed available modeling methods applicable to NADES. At the molecular level, density functional theory and molecular dynamics allow interpreting density differences and vibrational spectra, and computation of interaction energies. Additionally, properties at the level of the bulk media can be explained and predicted by semi-empirical methods based on ab initio methods (COSMO-RS) and equation of state models (PC-SAFT). Finally, methods based on large datasets are discussed; models based on group contribution methods and machine learning. A combination of bulk media and dataset modeling allows qualitative prediction and interpretation of phase equilibria properties on the one hand, and quantitative prediction of melting point, density, viscosity, surface tension and refractive indices on the other hand. In our view, multiscale modeling, combining the molecular and macroscale methods, will strongly enhance the predictability of NADES properties and their interaction with solutes, yielding truly tailorable solvents to accommodate (bio)chemical reactions. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000541499100001 | Publication Date | 2020-05-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1864-5631 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
8.4 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 8.4; 2020 IF: 7.226 | |||
| Call Number | UA @ admin @ c:irua:168851 | Serial | 6770 | ||
| Permanent link to this record | |||||
| 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 | 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 | ||
| Permanent link to this record | |||||
| 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 | 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 | ||
| 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 | UA @ lucian @ c:irua:117950 | Serial | 2027 | ||
| Permanent link to this record | |||||