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Predictive Beyond-Mean-Field Rate Equations for Multisite Lattice-Gas Models of Catalytic Surface Reactions: CO Oxidation on Pd(100)

TitlePredictive Beyond-Mean-Field Rate Equations for Multisite Lattice-Gas Models of Catalytic Surface Reactions: CO Oxidation on Pd(100)
Publication TypeJournal Article
Year of Publication2016
AuthorsLiu, DJ, Zahariev, F, Gordon, MS, Evans, JW
JournalJournal of Physical Chemistry C
Volume120
Pagination28639-28653
Date Published12
Type of ArticleArticle
ISBN Number1932-7447
Accession NumberWOS:000390735600029
Keywords1st, adsorption, augmented-wave method, basis-set, chemistry, diffusion, kinetics, Materials Science, metal-surfaces, monte-carlo-simulation, oxygen, pd surfaces, principles, Technology - Other Topics
Abstract

exact low-coverage expansions for sticking coefficients. Our beyond-MF rate equations are successful in accurately predicting key aspects of reactive steady-state behavior, and thus expand the utility of rate equation formulations in surface chemistry. This is confirmed by comparison with precise kinetic Monte Carlo simulation results. Specifically, we not only assess bistability and criticality observed for CO oxidation but also find more complex multistability associated with symmetry-breaking transitions in high-coverage CO adlayers.

DOI10.1021/acs.jpcc.6b10102
Custom 1

Chemical Physics

Alternate JournalJ. Phys. Chem. C