Stochastic Simulation of Physicochemical Processes Performance over Supported Metal Nanoparticles Full article
Journal |
Journal of Computational Chemistry
ISSN: 0192-8651 , E-ISSN: 1096-987X |
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Output data | Year: 2008, Volume: 29, Number: 1, Pages: 79-86 Pages count : 8 DOI: 10.1002/jcc.20766 | ||||||
Tags | Adsorption, Kossel crystal, Monte-Carlo modeling, Reaction, Roughening, Supported nanoparticle, Surface morphology | ||||||
Authors |
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Abstract:
The statistical lattice model has been proposed which permits one to take into account the change in the
shape and surface morphology of the nanoparticle under the influence of the reaction media. The influence of monomolecular and dissociative adsorption on the particles equilibrium shape and surface morphology has been studied. It has been shown that by taking into account of attraction ‘‘adsorbate-metal’’ the reshaping of the initial hemispheric particle into cone-shaped one occurs induced by adsorption, similar to the experimentally observed reversible reshaping of active nanoparticles. The model reaction AþB2 has been studied taking into account the roughening of the active particle surface and the spillover phenomena of the adsorbed Aads species over the support surface.
Cite:
Kovalyov E.V.
, Elokhin V.I.
, Myshlyavtsev A.V.
Stochastic Simulation of Physicochemical Processes Performance over Supported Metal Nanoparticles
Journal of Computational Chemistry. 2008. V.29. N1. P.79-86. DOI: 10.1002/jcc.20766 WOS Scopus РИНЦ
Stochastic Simulation of Physicochemical Processes Performance over Supported Metal Nanoparticles
Journal of Computational Chemistry. 2008. V.29. N1. P.79-86. DOI: 10.1002/jcc.20766 WOS Scopus РИНЦ
Dates:
Submitted: | Feb 19, 2007 |
Accepted: | Apr 2, 2007 |
Published online: | May 21, 2007 |
Published print: | Jan 15, 2008 |
Identifiers:
Web of science | WOS:000251981300009 |
Scopus | 2-s2.0-37649007025 |
Elibrary | 13571034 |
Chemical Abstracts | 2008:24405 |
Chemical Abstracts (print) | 148:152957 |
PMID | 17516426 |
OpenAlex | W2090188021 |