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Realistic multisite lattice-gas modeling and KMC simulation of catalytic surface reactions: Kinetics and multiscale spatial behavior for CO-oxidation on metal (100) surfaces

TitleRealistic multisite lattice-gas modeling and KMC simulation of catalytic surface reactions: Kinetics and multiscale spatial behavior for CO-oxidation on metal (100) surfaces
Publication TypeJournal Article
Year of Publication2013
AuthorsLiu, DJ, Evans, JW
JournalProgress in Surface Science
Volume88
Pagination393-521
Date Published12
Type of ArticleReview
ISBN Number0079-6816
Accession NumberWOS:000328661900003
Keywordsadsorbate-adsorbate, adsorption, co oxidation, density-functional theory, DFT analysis, disorder phase-transitions, energy-electron diffraction, Heterogeneous multiscale modeling, initio molecular-dynamics, interactions, KMC, Monte-Carlo simulations, Multisite lattice-gas models, oscillatory co, oxidation, random sequential, reaction-front propagation, scanning-tunneling-microscopy, simulation
Abstract

mixed adlayer. We also analyze mesoscale spatiotemporal behavior including the propagation of reaction diffusion fronts between bistable reactive and inactive states, and associated nucleation-mediated transitions between these states. This behavior is controlled by complex surface mass transport processes, specifically chemical diffusion in mixed reactant adlayers for which we provide a precise theoretical formulation. The msLG models together with an appropriate treatment of chemical diffusivity enable equation-free heterogeneous coupled lattice-gas (HCLG) simulations of spatiotemporal behavior. In addition, msLG + HCLG modeling can describe coverage variations across polycrystalline catalysts surfaces, pressure variations across catalyst surfaces in microreactors, and could be incorporated into a multiphysics framework to describe mass and heat transfer limitations for high-pressure catalysis. (C) 2013 Elsevier Ltd. All rights reserved.

DOI10.1016/j.progsurf.2013.10.001
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Chemical Physics

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PCTC Catalysis