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Author |
Engelmann, Y.; Mehta, P.; Neyts, E.C.; Schneider, W.F.; Bogaerts, A. |
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Title |
Predicted Influence of Plasma Activation on Nonoxidative Coupling of Methane on Transition Metal Catalysts |
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A1 Journal article |
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Year |
2020 |
Publication |
Acs Sustainable Chemistry & Engineering |
Abbreviated Journal |
Acs Sustain Chem Eng |
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Volume |
8 |
Issue |
15 |
Pages |
6043-6054 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT) |
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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. |
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000526884000025 |
Publication Date |
2020-04-20 |
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ISSN |
2168-0485 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.4 |
Times cited |
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Open Access |
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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 |
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Call Number |
PLASMANT @ plasmant @c:irua:169228 |
Serial |
6366 |
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Permanent link to this record |
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Author |
Khalilov, U.; Neyts, E.C. |
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Title |
Mechanisms of selective nanocarbon synthesis inside carbon nanotubes |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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Volume |
171 |
Issue |
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Pages |
72-78 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The possibility of confinement effects inside a carbon nanotube provides new application opportunities, e.g., growth of novel carbon nanostructures. However, the understanding the precise role of catalystfeedstock in the nanostructure synthesis is still elusive. In our simulation-based study, we investigate the Ni-catalyzed growth mechanism of encapsulated carbon nanostructures, viz. double-wall carbon nanotube and graphene nanoribbon, from carbon and hydrocarbon growth precursors, respectively. Specifically, we find that the tube and ribbon growth is determined by a catalyst-vs-feedstock competition effect. We compare our results, i.e., growth mechanism and structure morphology with all available theoretical and experimental data. Our calculations show that all encapsulated nanostructures contain metal (catalyst) atoms and such structures are less stable than their pure counterparts. Therefore, we study the purification mechanism of these structures. In general, this study opens a possible route to the controllable synthesis of tubular and planar carbon nanostructures for today’s nanotechnology. |
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000598371500009 |
Publication Date |
2020-09-02 |
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ISSN |
0008-6223 |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
6.337 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
Fund of Scientific Research Flanders, 12M1318N ; Universiteit Antwerpen; Flemish Supercomputer Centre; Hercules Foundation; Flemish Government; The authors gratefully acknowledge the financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant number 12M1318N. The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Centre (VSC), funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA, Belgium. |
Approved |
Most recent IF: 6.337 |
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Call Number |
PLASMANT @ plasmant @c:irua:172459 |
Serial |
6414 |
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Permanent link to this record |
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Author |
Bal, K.M.; Fukuhara, S.; Shibuta, Y.; Neyts, E.C. |
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Title |
Free energy barriers from biased molecular dynamics simulations |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
153 |
Issue |
11 |
Pages |
114118 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Atomistic simulation methods for the quantification of free energies are in wide use. These methods operate by sampling the probability density of a system along a small set of suitable collective variables (CVs), which is, in turn, expressed in the form of a free energy surface (FES). This definition of the FES can capture the relative stability of metastable states but not that of the transition state because the barrier height is not invariant to the choice of CVs. Free energy barriers therefore cannot be consistently computed from the FES. Here, we present a simple approach to calculate the gauge correction necessary to eliminate this inconsistency. Using our procedure, the standard FES as well as its gauge-corrected counterpart can be obtained by reweighing the same simulated trajectory at little additional cost. We apply the method to a number of systems—a particle solvated in a Lennard-Jones fluid, a Diels–Alder reaction, and crystallization of liquid sodium—to demonstrate its ability to produce consistent free energy barriers that correctly capture the kinetics of chemical or physical transformations, and discuss the additional demands it puts on the chosen CVs. Because the FES can be converged at relatively short (sub-ns) time scales, a free energy-based description of reaction kinetics is a particularly attractive option to study chemical processes at more expensive quantum mechanical levels of theory. |
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Wos |
000574665600004 |
Publication Date |
2020-09-21 |
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Edition |
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ISSN |
0021-9606 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.4 |
Times cited |
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Open Access |
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Notes |
Japan Society for the Promotion of Science, 19H02415 18J22727 ; Fonds Wetenschappelijk Onderzoek, 12ZI420N ; This work was supported, in part, by a Grant-in-Aid for Scientific Research (B) (Grant No. 19H02415) and Grant-in-Aid for a JSPS Research Fellow (Grant No. 18J22727) from the Japan Society for the Promotion of Science (JSPS), Japan. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant No. 12ZI420N. S.F. was supported by JSPS through the Program for Leading Graduate Schools (MERIT). The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. The authors are grateful to Pablo Piaggi for making the pair entropy CV code publicly available. |
Approved |
Most recent IF: 4.4; 2020 IF: 2.965 |
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Call Number |
PLASMANT @ plasmant @c:irua:172456 |
Serial |
6420 |
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Permanent link to this record |
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Author |
Fukuhara, S.; Bal, K.M.; Neyts, E.C.; Shibuta, Y. |
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Title |
Entropic and enthalpic factors determining the thermodynamics and kinetics of carbon segregation from transition metal nanoparticles |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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Volume |
171 |
Issue |
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Pages |
806-813 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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The free energy surface (FES) for carbon segregation from nickel nanoparticles is obtained from advanced molecular dynamics simulations. A suitable reaction coordinate is developed that can distinguish dissolved carbon atoms from segregated dimers, chains and junctions on the nanoparticle surface. Because of the typically long segregation time scale (up to ms), metadynamics simulations along the developed reaction coordinate are used to construct FES over a wide range of temperatures and carbon concentrations. The FES revealed the relative stability of different stages in the segregation process, and free energy barriers and rates of the individual steps could then be calculated and decomposed into enthalpic and entropic contributions. As the carbon concentration in the nickel nanoparticle increases, segregated carbon becomes more stable in terms of both enthalpy and entropy. The activation free energy of the reaction also decreases with the increase of carbon concentration, which can be mainly attributed to entropic effects. These insights and the methodology developed to obtain them improve our understanding of carbon segregation process across materials science in general, and the nucleation and growth of carbon nanotube in particular. |
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Wos |
000598371500084 |
Publication Date |
2020-09-25 |
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Edition |
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ISSN |
0008-6223 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.337 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
Scientific Research, 19H02415 ; JSPS, 18J22727 ; Japan Society for the Promotion of Science; JSPS; JSPS; FWO; Research Foundation; Flanders, 12ZI420N ; This work was supported by Grant-in-Aid for Scientific Research (B) (No.19H02415) and Grant-in-Aid for JSPS Research Fellow (No.18J22727) from Japan Society for the Promotion of Science (JSPS), Japan. S.F. was supported by JSPS through the Program for 812 |
Approved |
Most recent IF: 6.337 |
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Call Number |
PLASMANT @ plasmant @c:irua:172452 |
Serial |
6421 |
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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. |
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Title |
Reactive plasma cleaning and restoration of transition metal dichalcogenide monolayers |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
npj 2D Materials and Applications |
Abbreviated Journal |
npj 2D Mater Appl |
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Volume |
5 |
Issue |
1 |
Pages |
17 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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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Wos |
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 |
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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 |
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Call Number |
PLASMANT @ plasmant @c:irua:175871 |
Serial |
6671 |
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Permanent link to this record |
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Author |
Yi, Y.; Wang, X.; Jafarzadeh, A.; Wang, L.; Liu, P.; He, B.; Yan, J.; Zhang, R.; Zhang, H.; Liu, X.; Guo, H.; Neyts, E.C.; Bogaerts, A. |
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Title |
Plasma-Catalytic Ammonia Reforming of Methane over Cu-Based Catalysts for the Production of HCN and H2at Reduced Temperature |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Acs Catalysis |
Abbreviated Journal |
Acs Catal |
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Volume |
11 |
Issue |
3 |
Pages |
1765-1773 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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. |
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Wos |
000618540300057 |
Publication Date |
2021-02-05 |
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Abbreviated Series Title |
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Edition |
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ISSN |
2155-5435 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
10.614 |
Times cited |
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Open Access |
OpenAccess |
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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 |
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Call Number |
PLASMANT @ plasmant @c:irua:175880 |
Serial |
6675 |
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Permanent link to this record |
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Author |
Berdiyorov, G.R.; Khalilov, U.; Hamoudi, H.; Neyts, E.C. |
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Title |
Effect of chemical modification on electronic transport properties of carbyne |
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A1 Journal article |
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Year |
2021 |
Publication |
Journal Of Computational Electronics |
Abbreviated Journal |
J Comput Electron |
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A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Using density functional theory in combination with the Green’s functional formalism, we study the effect of surface functionalization on the electronic transport properties of 1D carbon allotrope—carbyne. We found that both hydrogenation and fluorination result in structural changes and semiconducting to metallic transition. Consequently, the current in the functionalization systems increases significantly due to strong delocalization of electronic states along the carbon chain. We also study the electronic transport in partially hydrogenated carbyne and interface structures consisting of pristine and functionalized carbyne. In the latter case, current rectification is obtained in the system with rectification ratio up to 50%. These findings can be useful for developing carbyne-based structures with tunable electronic transport properties. |
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000617664900001 |
Publication Date |
2021-02-13 |
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Edition |
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ISSN |
1569-8025 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.526 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
Computational resources were provided by the research computing facilities of Qatar Environment and Energy Research Institute. Calculations are also conducted 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 University of Antwerp. U. Khalilov gratefully acknowledges financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant number 12M1315N. |
Approved |
Most recent IF: 1.526 |
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Call Number |
PLASMANT @ plasmant @c:irua:176169 |
Serial |
6708 |
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Permanent link to this record |
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Author |
Izadi, M.E.; Bal, K.M.; Maghari, A.; Neyts, E.C. |
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Title |
Reaction mechanisms of C(3PJ) and C+(2PJ) with benzene in the interstellar medium from quantum mechanical molecular dynamics simulations |
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A1 Journal article |
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Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
23 |
Issue |
7 |
Pages |
4205-4216 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
While spectroscopic data on small hydrocarbons in interstellar media in combination with crossed molecular beam (CMB) experiments have provided a wealth of information on astrochemically relevant species, much of the underlying mechanistic pathways of their formation remain elusive. Therefore, in this work, the chemical reaction mechanisms of C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>and C<sup>+</sup>(<sup>2</sup>P) + C<sub>6</sub>H<sub>6</sub>systems using the quantum mechanical molecular dynamics (QMMD) technique at the PBE0-D3(BJ) level of theory is investigated, mimicking a CMB experiment. Both the dynamics of the reactions as well as the electronic structure for the purpose of the reaction network are evaluated. The method is validated for the first reaction by comparison to the available experimental data. The reaction scheme for the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system covers the literature data,<italic>e.g.</italic>the major products are the 1,2-didehydrocycloheptatrienyl radical (C<sub>7</sub>H<sub>5</sub>) and benzocyclopropenyl radical (C<sub>6</sub>H<sub>5</sub>–CH), and it reveals the existence of less common pathways for the first time. The chemistry of the C<sup>+</sup>(<sup>2</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system is found to be much richer, and we have found that this is because of more exothermic reactions in this system in comparison to those in the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system. Moreover, using the QMMD simulation, a number of reaction paths have been revealed that produce three distinct classes of reaction products with different ring sizes. All in all, at all the collision energies and orientations, the major product is the heptagon molecular ion for the ionic system. It is also revealed that the collision orientation has a dominant effect on the reaction products in both systems, while the collision energy mostly affects the charged system. These simulations both prove the applicability of this approach to simulate crossed molecular beams, and provide fundamental information on reactions relevant for the interstellar medium. |
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Wos |
000621595300016 |
Publication Date |
2021-01-18 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
Fonds Wetenschappelijk Onderzoek, 12ZI420N ; Ministry of Science Research and Technology; Universiteit Antwerpen; The financial support from the Iran Ministry of Science, Research and Technology and PLASMANT Research Group University of Antwerp is highly acknowledged by the authors. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant 12ZI420N. The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. |
Approved |
Most recent IF: 4.123 |
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Call Number |
PLASMANT @ plasmant @c:irua:176672 |
Serial |
6742 |
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Permanent link to this record |
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Author |
Bal, K.M.; Neyts, E.C. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Quantifying the impact of vibrational nonequilibrium in plasma catalysis: insights from a molecular dynamics model of dissociative chemisorption |
Type |
A1 Journal Article;plasma catalysis |
|
Year |
2021 |
Publication |
Journal Of Physics D-Applied Physics |
Abbreviated Journal |
J Phys D Appl Phys |
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Volume |
54 |
Issue |
39 |
Pages |
394004 |
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Keywords |
A1 Journal Article;plasma catalysis; vibrational nonequilibrium; dissociative chemisorption; free energy barriers; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
The rate, selectivity and efficiency of plasma-based conversion processes is strongly affected by nonequilibrium phenomena. High concentrations of vibrationally excited molecules are such a plasma-induced effect. It is frequently assumed that vibrationally excited molecules are important in plasma catalysis because their presence lowers the apparent activation energy of dissociative chemisorption reactions and thus increases the conversion rate. A detailed atomic-level understanding of vibrationally stimulated catalytic reactions in the context of plasma catalysis is however lacking. Here, we couple a recently developed statistical model of a plasma-induced vibrational nonequilibrium to molecular dynamics simulations, enhanced sampling methods, and machine learning techniques. We quantify the impact of a vibrational nonequilibrium on the dissociative chemisorption barrier of H2 and CH4 on nickel catalysts over a wide range of vibrational temperatures. We investigate the effect of surface structure and compare the role of different vibrational modes of methane in the dissociation process. For low vibrational temperatures, very high vibrational efficacies are found, and energy in bend vibrations appears to dominate the dissociation of methane. The relative impact of vibrational nonequilibrium is much higher on terrace sites than on surface steps. We then show how our simulations can help to interpret recent experimental results, and suggest new paths to a better understanding of plasma catalysis. |
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Wos |
000674464100001 |
Publication Date |
2021-09-30 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0022-3727 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.588 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
Fonds Wetenschappelijk Onderzoek, 12ZI420N ; K M B was funded as a junior postdoctoral fellow of the FWO (Research Foundation—Flanders), Grant 12ZI420N. The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. HLDA calculations were performed with a script provided by G Piccini. |
Approved |
Most recent IF: 2.588 |
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Call Number |
PLASMANT @ plasmant @c:irua:179830 |
Serial |
6808 |
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Permanent link to this record |
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Author |
Engelmann, Y.; van ’t Veer, K.; Gorbanev, Y.; Neyts, E.C.; Schneider, W.F.; Bogaerts, A. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Plasma Catalysis for Ammonia Synthesis: A Microkinetic Modeling Study on the Contributions of Eley–Rideal Reactions |
Type |
A1 Journal Article;Plasma catalysis |
|
Year |
2021 |
Publication |
Acs Sustainable Chemistry & Engineering |
Abbreviated Journal |
Acs Sustain Chem Eng |
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Volume |
9 |
Issue |
39 |
Pages |
13151-13163 |
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Keywords |
A1 Journal Article;Plasma catalysis; Eley−Rideal reactions; Volcano plots; Vibrational excitation; Radical reactions; Dielectric barrier discharge; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
Plasma catalysis is an emerging new technology for the electrification and downscaling of NH3 synthesis. Increasing attention is being paid to the optimization of plasma catalysis with respect to the plasma conditions, the catalyst material, and their mutual interaction. In this work we use microkinetic models to study how the total conversion process is impacted by the combination of different plasma conditions and transition metal catalysts. We study how plasma-generated radicals and vibrationally excited N2 (present in a dielectric barrier discharge plasma) interact with the catalyst and impact the NH3 turnover frequencies (TOFs). Both filamentary and uniform plasmas are studied, based on plasma chemistry models that provided plasma phase speciation and vibrational distribution functions. The Langmuir−Hinshelwood reaction rate coefficients (i.e., adsorption reactions and subsequent reactions among adsorbates) are determined using conventional scaling relations. An additional set of Eley−Rideal reactions (i.e., direct reactions of plasma radicals with adsorbates) was added and a sensitivity analysis on the assumed reaction rate coefficients was performed. We first show the impact of different vibrational distribution functions on the catalytic dissociation of N2 and subsequent production of NH3, and we gradually include more radical reactions, to illustrate the contribution of these species and their corresponding reaction pathways. Analysis over a large range of catalysts indicates that different transition metals (metals such as Rh, Ni, Pt, and Pd) optimize the NH3TOFs depending on the population of the vibrational levels of N2. At higher concentrations of plasma-generated radicals, the NH3 TOFs become less dependent on the catalyst material, due to radical adsorptions on the more noble catalysts and Eley−Rideal reactions on the less noble catalysts. |
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Wos |
000705367800004 |
Publication Date |
2021-10-04 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2168-0485 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.951 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
Basic Energy Sciences, DE-SC0021107 ; Vlaamse regering, HBC.2019.0108 ; H2020 European Research Council, 810182 ; Methusalem project – University of Antwerp; Excellence of science FWO-FNRS, GoF9618n ; TOP-BOF – University of Antwerp; DOCPRO3 – University of Antwerp; We acknowledge the financial support from the DOC-PRO3, the TOP-BOF, and the Methusalem project of the University of Antwerp, as well as from the European Research Council (ERC) (grant agreement No, 810182−SCOPE ERC Synergy project), under the European Union’s Horizon 2020 research and innovation programme, the Flemish Government through the Moonshot cSBO project P2C (HBC.2019.0108), and the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023). Calculations were carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (Department EWI), 13162 |
Approved |
Most recent IF: 5.951 |
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Call Number |
PLASMANT @ plasmant @c:irua:182482 |
Serial |
6811 |
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Permanent link to this record |
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Author |
Bogaerts, A.; Neyts, E.C.; Guaitella, O.; Murphy, A.B. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Foundations of plasma catalysis for environmental applications |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Plasma Sources Science & Technology |
Abbreviated Journal |
Plasma Sources Sci T |
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Volume |
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Issue |
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Pages |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Plasma catalysis is gaining increasing interest for various applications, but the underlying mechanisms are still far from understood. Hence, more fundamental research is needed to understand these mechanisms. This can be obtained by both modelling and experiments. This foundations paper describes the fundamental insights in plasma catalysis, as well as efforts to gain more insights by modelling and experiments. Furthermore, it discusses the state-of-the-art of the major plasma catalysis applications, as well as successes and challenges of technology transfer of these applications. |
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Wos |
000804396200001 |
Publication Date |
2022-03-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0963-0252 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.8 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
H2020 Marie Skłodowska-Curie Actions, 823745 ; H2020 European Research Council, 810182 ; We acknowldege financial support from the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation programme (Grant Agreement No. 810182 – SCOPE ERC Synergy project) and the European Union’s Horizon 2020 Research and Innovation programme under the Marie Sklodowska-Curie Grant Agreement No. 813393 (PIONEER). |
Approved |
Most recent IF: 3.8 |
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Call Number |
PLASMANT @ plasmant @c:irua:188539 |
Serial |
7070 |
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Permanent link to this record |
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Author |
Nematollahi, P.; Barbiellini, B.; Bansil, A.; Lamoen, D.; Qingying, J.; Mukerjee, S.; Neyts, E.C. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
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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 |
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Year |
2022 |
Publication |
ACS catalysis |
Abbreviated Journal |
Acs Catal |
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Volume |
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Issue |
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Pages |
7541-7549 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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. |
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Wos |
000823193100001 |
Publication Date |
2022-06-10 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2155-5435 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS full record; WoS citing articles |
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Impact Factor |
12.9 |
Times cited |
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Open Access |
OpenAccess |
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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 |
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Call Number |
EMAT @ emat @c:irua:189000 |
Serial |
7073 |
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Permanent link to this record |
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Author |
Faraji, F.; Neyts, E.C.; Milošević, M.V.; Peeters, F.M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Comment on “Misinterpretation of the Shuttleworth equation” |
Type |
A1 Journal Article |
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Year |
2024 |
Publication |
Scripta Materialia |
Abbreviated Journal |
Scripta Materialia |
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Volume |
250 |
Issue |
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Pages |
116186 |
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Keywords |
A1 Journal Article; CMT |
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Wos |
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Publication Date |
2024-05-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1359-6462 |
ISBN |
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Additional Links |
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Impact Factor |
6 |
Times cited |
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Open Access |
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Notes |
Research Foundation Flanders; |
Approved |
Most recent IF: 6; 2024 IF: 3.747 |
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Call Number |
UA @ lucian @ CMT |
Serial |
9116 |
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Permanent link to this record |
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Author |
Faraji, F.; Neyts, E.C.; Milošević, M.V.; Peeters, F.M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Capillary Condensation of Water in Graphene Nanocapillaries |
Type |
A1 Journal Article |
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Year |
2024 |
Publication |
Nano Letters |
Abbreviated Journal |
Nano Lett. |
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Volume |
24 |
Issue |
18 |
Pages |
5625-5630 |
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Keywords |
A1 Journal Article; CMT |
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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. |
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Wos |
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Publication Date |
2024-05-08 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1530-6984 |
ISBN |
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Additional Links |
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Impact Factor |
10.8 |
Times cited |
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Open Access |
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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 |
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Call Number |
UA @ lucian @ |
Serial |
9123 |
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Permanent link to this record |
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Author |
Cai, Y.; Michiels, R.; De Luca, F.; Neyts, E.; Tu, X.; Bogaerts, A.; Gerrits, N. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Improving Molecule–Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO2Hydrogenation |
Type |
A1 Journal Article |
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Year |
2024 |
Publication |
The Journal of Physical Chemistry C |
Abbreviated Journal |
J. Phys. Chem. C |
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Volume |
128 |
Issue |
21 |
Pages |
8611-8620 |
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Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
Density functional theory is widely used to gain insights into molecule−metal surface reaction networks, which is important for a better understanding of catalysis. However, it is well-known that generalized gradient approximation (GGA)
density functionals (DFs), most often used for the study of reaction networks, struggle to correctly describe both gas-phase molecules and metal surfaces. Also, GGA DFs typically underestimate reaction barriers due to an underestimation of the selfinteraction energy. Screened hybrid GGA DFs have been shown to reduce this problem but are currently intractable for wide usage. In this work, we use a more affordable meta-GGA (mGGA) DF in combination with a nonlocal correlation DF for the first time to study and gain new insights into a catalytically important surface
reaction network, namely, CO2 hydrogenation on Cu. We show that the mGGA DF used, namely, rMS-RPBEl-rVV10, outperforms typical GGA DFs by providing similar or better predictions for metals and molecules, as well as molecule−metal surface adsorption
and activation energies. Hence, it is a better choice for constructing molecule−metal surface reaction networks. |
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Wos |
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Publication Date |
2024-05-30 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
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Impact Factor |
3.7 |
Times cited |
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Open Access |
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Notes |
H2020 Marie Sklodowska-Curie Actions, 813393 ; Fonds Wetenschappelijk Onderzoek, 1114921N ; H2020 European Research Council, 810182 ; Nederlandse Organisatie voor Wetenschappelijk Onderzoek, 019.202EN.012 ; |
Approved |
Most recent IF: 3.7; 2024 IF: 4.536 |
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Call Number |
PLASMANT @ plasmant @ |
Serial |
9248 |
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Permanent link to this record |
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Author |
Neyts, E.; Shibuta, Y.; Bogaerts, A. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Bond switching regimes in nickel and nickel-carbon nanoclusters |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
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Volume |
488 |
Issue |
4/6 |
Pages |
202-205 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Understanding the fundamental dynamics in carbon nanotube (CNT) catalysts is of primary importance to understand CNT nucleation. This Letter reports on calculated bond switching (BS) rates in pure and carbon containing nickel nanoclusters. The rates are analyzed in terms of their temperature dependent spatial distribution and the mobility of the cluster atoms. The BS mechanism is found to change from vibrational to diffusional at around 900 K, with a corresponding strong increase in activation energy. Furthermore, the BS activation energy is observed to decrease as the carbon content in the cluster increases, resulting in an effective liquification of the cluster. |
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Place of Publication ![sorted by Place of Publication field, ascending order (up)](img/sort_asc.gif) |
Amsterdam |
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Wos |
000275751900020 |
Publication Date |
2010-02-15 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0009-2614; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.815 |
Times cited |
20 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.815; 2010 IF: 2.282 |
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Call Number |
UA @ lucian @ c:irua:80998 |
Serial |
248 |
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Permanent link to this record |
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Author |
Xie, L.; Brault, P.; Coutanceau, C.; Bauchire, J.-M.; Caillard, A.; Baranton, S.; Berndt, J.; Neyts, E.C. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Efficient amorphous platinum catalyst cluster growth on porous carbon : a combined molecular dynamics and experimental study |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Applied catalysis : B : environmental |
Abbreviated Journal |
Appl Catal B-Environ |
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Volume |
162 |
Issue |
162 |
Pages |
21-26 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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. |
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Place of Publication ![sorted by Place of Publication field, ascending order (up)](img/sort_asc.gif) |
Amsterdam |
Editor |
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Wos |
000343686900003 |
Publication Date |
2014-06-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
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ISSN |
0926-3373; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.446 |
Times cited |
20 |
Open Access |
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|
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. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
|
|
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. |
|
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Address |
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|
|
Corporate Author |
|
Thesis |
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|
Publisher |
|
Place of Publication ![sorted by Place of Publication field, ascending order (up)](img/sort_asc.gif) |
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 |
Neyts, E.; Bogaerts, A.; Gijbels, R.; Benedikt, J.; van de Sanden, M.C.M. |
![find record details (via OpenURL) openurl](img/xref.gif)
|
|
Title |
Molecular dynamics simulation of the impact behaviour of various hydrocarbon species on DLC |
Type |
A1 Journal article |
|
Year |
2005 |
Publication |
Nuclear instruments and methods in physics research: B: beam interactions with materials and atoms |
Abbreviated Journal |
Nucl Instrum Meth B |
|
|
Volume |
228 |
Issue |
|
Pages |
315-318 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication ![sorted by Place of Publication field, ascending order (up)](img/sort_asc.gif) |
Amsterdam |
Editor |
|
|
|
Language |
|
Wos |
000226669800052 |
Publication Date |
2004-12-06 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0168-583X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.109 |
Times cited |
19 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 1.109; 2005 IF: 1.181 |
|
|
Call Number |
UA @ lucian @ c:irua:49873 |
Serial |
2172 |
|
Permanent link to this record |
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|
|
|
Author |
Neyts, E.; Bogaerts, A.; Gijbels, R.; Benedikt, J.; van den Sanden, M.C.M. |
![find record details (via OpenURL) openurl](img/xref.gif)
|
|
Title |
Molecular dynamics simulations for the growth of diamond-like carbon films from low kinetic energy species |
Type |
A1 Journal article |
|
Year |
2004 |
Publication |
Diamond and related materials |
Abbreviated Journal |
Diam Relat Mater |
|
|
Volume |
13 |
Issue |
|
Pages |
1873-1881 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication ![sorted by Place of Publication field, ascending order (up)](img/sort_asc.gif) |
Amsterdam |
Editor |
|
|
|
Language |
|
Wos |
000223883400021 |
Publication Date |
2004-07-30 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0925-9635; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.561 |
Times cited |
53 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.561; 2004 IF: 1.670 |
|
|
Call Number |
UA @ lucian @ c:irua:48276 |
Serial |
2173 |
|
Permanent link to this record |
|
|
|
|
Author |
Brault, P.; Neyts, E.C. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
|
|
Title |
Molecular dynamics simulations of supported metal nanocatalyst formation by plasma sputtering |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Catalysis today |
Abbreviated Journal |
Catal Today |
|
|
Volume |
256 |
Issue |
256 |
Pages |
3-12 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Magnetron sputtering is a widely used physical vapor deposition technique for deposition and formation of nanocatalyst thin films and clusters. Nevertheless, so far only few studies investigated this formation process at the fundamental level. We here review atomic scale molecular dynamics simulations aimed at elucidating the nanocatalyst growth process through magnetron sputtering. We first introduce the basic magnetron sputtering background and machinery of molecular dynamics simulations, and then describe the studies conducted in this field so far. We also present a perspective view on how the field may be developed further. |
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Address |
|
|
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Corporate Author |
|
Thesis |
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|
Publisher |
|
Place of Publication ![sorted by Place of Publication field, ascending order (up)](img/sort_asc.gif) |
Amsterdam |
Editor |
|
|
|
Language |
|
Wos |
000360085300002 |
Publication Date |
2015-02-28 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0920-5861; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.636 |
Times cited |
18 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 4.636; 2015 IF: 3.893 |
|
|
Call Number |
c:irua:127408 |
Serial |
2174 |
|
Permanent link to this record |
|
|
|
|
Author |
Liu, Y.H.; Neyts, E.; Bogaerts, A. |
![find record details (via OpenURL) openurl](img/xref.gif)
|
|
Title |
Monte Carlo method for simulations of adsorbed atom diffusion on a surface |
Type |
A1 Journal article |
|
Year |
2006 |
Publication |
Diamond and related materials |
Abbreviated Journal |
Diam Relat Mater |
|
|
Volume |
15 |
Issue |
10 |
Pages |
1629-1635 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication ![sorted by Place of Publication field, ascending order (up)](img/sort_asc.gif) |
Amsterdam |
Editor |
|
|
|
Language |
|
Wos |
000241224000021 |
Publication Date |
2006-03-01 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0925-9635; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.561 |
Times cited |
5 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.561; 2006 IF: 1.935 |
|
|
Call Number |
UA @ lucian @ c:irua:59633 |
Serial |
2196 |
|
Permanent link to this record |
|
|
|
|
Author |
Neyts, E.C.; Ostrikov, K.(K.) |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
|
|
Title |
Nanoscale thermodynamic aspects of plasma catalysis |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Catalysis today |
Abbreviated Journal |
Catal Today |
|
|
Volume |
256 |
Issue |
256 |
Pages |
23-28 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Plasma catalysis continues to gain increasing scientific interest, both in established fields like toxic waste abatement and emerging fields like greenhouse gas conversion into value-added chemicals. Attention is typically focused on the obtained conversion process selectivity, rates and energy efficiency. Much less attention is usually paid to the underlying mechanistic aspects of the processes that occur. In this contribution, we critically examine a number of fundamentally important nanoscale thermodynamic aspects of plasma catalysis, which are very relevant to these processes but so far have been overlooked or insufficiently covered in the plasma catalysis literature. |
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Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication ![sorted by Place of Publication field, ascending order (up)](img/sort_asc.gif) |
Amsterdam |
Editor |
|
|
|
Language |
|
Wos |
000360085300004 |
Publication Date |
2015-03-25 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0920-5861; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.636 |
Times cited |
14 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 4.636; 2015 IF: 3.893 |
|
|
Call Number |
c:irua:127409 |
Serial |
2274 |
|
Permanent link to this record |
|
|
|
|
Author |
Shariat, M.; Shokri, B.; Neyts, E.C. |
![find record details (via OpenURL) openurl](img/xref.gif)
|
|
Title |
On the low-temperature growth mechanism of single walled carbon nanotubes in plasma enhanced chemical vapor deposition |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
|
Volume |
590 |
Issue |
|
Pages |
131-135 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Despite significant progress in single walled carbon nanotube (SWCNT) production by plasma enhanced chemical vapor deposition (PECVD), the growth mechanism in this method is not clearly understood. We employ reactive molecular dynamics simulations to investigate how plasma-based deposition allows growth at low temperature. We first investigate the SWCNT growth mechanism at low and high temperatures under conditions similar to thermal CVD and PECVD. We then show how ion bombardment during the nucleation stage increases the carbon solubility in the catalyst at low temperature. Finally, we demonstrate how moderate energy ions sputter amorphous carbon allowing for SWCNT growth at 500 K. (C) 2013 Elsevier B. V. All rights reserved. |
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|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication ![sorted by Place of Publication field, ascending order (up)](img/sort_asc.gif) |
Amsterdam |
Editor |
|
|
|
Language |
|
Wos |
000327721000024 |
Publication Date |
2013-10-27 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.815 |
Times cited |
14 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 1.815; 2013 IF: 1.991 |
|
|
Call Number |
UA @ lucian @ c:irua:112775 |
Serial |
2439 |
|
Permanent link to this record |
|
|
|
|
Author |
Nozaki, T.; Neyts, E.C.; Sankaran, M.; Ostrikov, K.(K.); Liu, C.-J. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
|
|
Title |
Plasmas for enhanced catalytic processes (ISPCEM 2014) |
Type |
Editorial |
|
Year |
2015 |
Publication |
Catalysis today |
Abbreviated Journal |
Catal Today |
|
|
Volume |
256 |
Issue |
256 |
Pages |
1-2 |
|
|
Keywords |
Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication ![sorted by Place of Publication field, ascending order (up)](img/sort_asc.gif) |
Amsterdam |
Editor |
|
|
|
Language |
|
Wos |
000360085300001 |
Publication Date |
2015-08-21 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0920-5861; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.636 |
Times cited |
2 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 4.636; 2015 IF: 3.893 |
|
|
Call Number |
c:irua:127407 |
Serial |
2641 |
|
Permanent link to this record |
|
|
|
|
Author |
Neyts, E.; Tacq, M.; Bogaerts, A. |
![find record details (via OpenURL) openurl](img/xref.gif)
|
|
Title |
Reaction mechanisms of low-kinetic energy hydrocarbon radicals on typical hydrogenated amorphous carbon (a-C:H) sites: a molecular dynamics study |
Type |
A1 Journal article |
|
Year |
2006 |
Publication |
Diamond and related materials |
Abbreviated Journal |
Diam Relat Mater |
|
|
Volume |
15 |
Issue |
10 |
Pages |
1663-1676 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication ![sorted by Place of Publication field, ascending order (up)](img/sort_asc.gif) |
Amsterdam |
Editor |
|
|
|
Language |
|
Wos |
000241224000026 |
Publication Date |
2006-03-08 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0925-9635; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.561 |
Times cited |
18 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.561; 2006 IF: 1.935 |
|
|
Call Number |
UA @ lucian @ c:irua:59634 |
Serial |
2819 |
|
Permanent link to this record |
|
|
|
|
Author |
Somers, W.; Bogaerts, A.; van Duin, A.C.T.; Huygh, S.; Bal, K.M.; Neyts, E.C. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
|
|
Title |
Temperature influence on the reactivity of plasma species on a nickel catalyst surface : an atomic scale study |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Catalysis today |
Abbreviated Journal |
Catal Today |
|
|
Volume |
211 |
Issue |
|
Pages |
131-136 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
In recent years, the potential use of hydrogen as a clean energy source has gained considerable attention. Especially H2 formation by Ni-catalyzed reforming of methane at elevated temperatures is an attractive process. However, a more fundamental knowledge at the atomic level is needed for a full comprehension of the reactions at the catalyst surface. In this contribution, we therefore investigate the H2 formation after CHx impacts on a Ni(1 1 1) surface in the temperature range 4001600 K, by means of reactive molecular dynamics (MD) simulations using the ReaxFF potential. While some H2 formation is already observed at the lower temperatures, substantial H2 formation is only obtained at elevated temperatures of 1400 K and above. At 1600 K, the H2 molecules are even the most frequently formed species. In direct correlation with the increasing dehydrogenation at elevated temperatures, an increased surface-to-subsurface C-diffusivity is observed as well. This study highlights the major importance of the temperature on the H2 formation. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication ![sorted by Place of Publication field, ascending order (up)](img/sort_asc.gif) |
Amsterdam |
Editor |
|
|
|
Language |
|
Wos |
000320697800020 |
Publication Date |
2013-03-25 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0920-5861; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.636 |
Times cited |
27 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 4.636; 2013 IF: 3.309 |
|
|
Call Number |
UA @ lucian @ c:irua:108675 |
Serial |
3500 |
|
Permanent link to this record |
|
|
|
|
Author |
Dabaghmanesh, S.; Neek-Amal, M.; Partoens, B.; Neyts, E.C. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
|
|
Title |
The formation of Cr2O3 nanoclusters over graphene sheet and carbon nanotubes |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
|
Volume |
687 |
Issue |
|
Pages |
188-193 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
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|
Address |
|
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Corporate Author |
|
Thesis |
|
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|
Publisher |
|
Place of Publication ![sorted by Place of Publication field, ascending order (up)](img/sort_asc.gif) |
Amsterdam |
Editor |
|
|
|
Language |
|
Wos |
000412453700030 |
Publication Date |
2017-09-06 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0009-2614 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.815 |
Times cited |
2 |
Open Access |
Not_Open_Access: Available from 01.11.2019
|
|
|
Notes |
; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; |
Approved |
Most recent IF: 1.815 |
|
|
Call Number |
UA @ lucian @ c:irua:146646 |
Serial |
4795 |
|
Permanent link to this record |
|
|
|
|
Author |
Nematollahi, P.; Neyts, E.C. |
![find record details (via OpenURL) openurl](img/xref.gif)
|
|
Title |
A comparative DFT study on CO oxidation reaction over Si-doped BC2N nanosheet and nanotube |
Type |
A1 Journal article |
|
Year |
2018 |
Publication |
Applied surface science |
Abbreviated Journal |
Appl Surf Sci |
|
|
Volume |
439 |
Issue |
439 |
Pages |
934-945 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
In this study, we performed density functional theory (DFT) calculations to investigate different reaction mechanisms of CO oxidation catalyzed by the Si atom embedded defective BC2N nanostructures as well as the analysis of the structural and electronic properties. The structures of all the complexes are optimized and characterized by frequency calculations at the M062X/6-31G* computational level. Also, The electronic structures and thermodynamic parameters of adsorbed CO and O-2 molecules over Si-doped BC2N nanostructures are examined in detail. Moreover, to investigate the curvature effect on the CO oxidation reaction, all the adsorption and CO oxidation reactions on a finite-sized armchair (6,6) Si-BC2NNT are also studied. Our results indicate that there can be two possible pathways for the CO oxidation with O-2 molecule: O-2(g) + CO(g) -> O-2(ads) + CO(ads) -> CO2(g) + O-(ads) and O-(ads) + CO(g) -> CO2(g). The first reaction proceeds via the Langmuir-Hinshelwood (LH) mechanism while the second goes through the Eley-Rideal (ER) mechanism. On the other hand, by increasing the tube diameter, the energy barrier increases due to the strong adsorption energy of the O-2 molecule which is related to its dissociation over the tube surface. Our calculations indicate that the two step energy barrier of the oxidation reaction over Si-BC2NNS is less than that over the Si-BC2NNT. Hence, Si-BC2NNS may serve as an efficient and highly activated substrate to CO oxidation rather than (4,4) Si-BC2NNT. (C) 2018 Elsevier B.V. All rights reserved. |
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Address |
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Place of Publication ![sorted by Place of Publication field, ascending order (up)](img/sort_asc.gif) |
Amsterdam |
Editor |
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Language |
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Wos |
000427457100112 |
Publication Date |
2018-01-08 |
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Edition |
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ISSN |
0169-4332 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.387 |
Times cited |
8 |
Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 3.387 |
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Call Number |
UA @ lucian @ c:irua:150745 |
Serial |
4960 |
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Permanent link to this record |
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Author |
Nematollahi, P.; Esrafili, M.D.; Neyts, E.C. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
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Title |
The role of healed N-vacancy defective BC2N sheet and nanotube by NO molecule in oxidation of NO and CO gas molecules |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Surface science : a journal devoted to the physics and chemistry of interfaces |
Abbreviated Journal |
Surf Sci |
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Volume |
672-673 |
Issue |
672-673 |
Pages |
39-46 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this study, the healing of N-vacancy boron carbonitride nanosheet (NV-BC2NNS) and nanotube (NV-BC2NNT) by NO molecule is studied by means of density functional theory calculations. Two different N-vacancies are considered in each of these structures in which the vacancy site is surrounded by either three B-atoms (NB) or by two B- and one C-atom (NBC). By means of the healed BC2NNS and BC2NNT as a support, the removal of two toxic gas molecules (NO and CO) are applicable. It should be noted that the obtained energy barriers of both healing and oxidizing processes are significantly lower than those of graphene, carbon nanotubes or boron nitride nanostructures. Also, at the end of the oxidation process, the pure BC2NNS or BC2NNT is obtained without any additional defects. Therefore, by using this method, we can considerably purify the defective BC2NNS/BC2NNT. Moreover, according to the thermochemistry calculations we can further confirm that the healing process of the NV-BC2NNS and NV-BC2NNT by NO are feasible at room temperature. So, we can claim that this study could be very helpful in both purifying the defective BC2NNS/BC2NNT while in the same effort removing toxic NO and CO gases. |
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Place of Publication ![sorted by Place of Publication field, ascending order (up)](img/sort_asc.gif) |
Amsterdam |
Editor |
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Wos |
000432614700007 |
Publication Date |
2018-03-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0039-6028 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.062 |
Times cited |
1 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 2.062 |
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Call Number |
UA @ lucian @ c:irua:151478 |
Serial |
5044 |
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Permanent link to this record |