CO-oxidation model with superlattice ordering of adsorbed oxygen. I. Steady-state bifurcations

dc.contributor.author James, E.
dc.contributor.author Song, C.
dc.contributor.author Evans, James
dc.contributor.author Evans, James
dc.contributor.department Ames Laboratory
dc.contributor.department Mathematics
dc.date 2018-02-17T12:02:00.000
dc.date.accessioned 2020-06-30T06:00:34Z
dc.date.available 2020-06-30T06:00:34Z
dc.date.copyright Fri Jan 01 00:00:00 UTC 1999
dc.date.issued 1999-10-01
dc.description.abstract <p>We analyze a model for CO oxidation on surfaces which incorporates both rapid diffusion of adsorbed CO, and superlattice ordering of adsorbed immobile oxygen on a square lattice of adsorption sites. The superlattice ordering derives from an “eight-site adsorption rule,” wherein diatomic oxygen adsorbs dissociatively on diagonally adjacent empty sites, provided that none of the six additional neighboring sites are occupied by oxygen. A “hybrid” formalism is applied to implement the model. Highly mobile adsorbed CO is assumed randomly distributed on sites not occupied by oxygen (which is justified if one neglects CO–CO and CO–O adspecies interactions), and is thus treated within a mean-field framework. In contrast, the distribution of immobile adsorbed oxygen is treated within a lattice–gas framework. Exact master equations are presented for the model, together with some <em>exact</em> relationships for the coverages and reaction rate. A precise description of steady-state bifurcation behavior is provided utilizing both conventional and “constant-coverage ensemble” Monte Carlo simulations. This behavior is compared with predictions of a suitable analytic pair approximation derived from the master equations. The model exhibits the expected bistability, i.e., coexistence of highly reactive and relatively inactive states, which disappears at a cusp bifurcation. In addition, we show that the oxygen superlattice ordering produces a symmetry-breaking transition, and associated coarsening phenomena, not present in conventional Ziff–Gulari–Barshad-type reaction models.</p>
dc.description.comments <p>The following article appeared in <em>Journal of Chemical Physics</em> 111, 14 (1999): 6579 and may be found at doi:<a href="http://dx.doi.org/10.1063/1.479949" target="_blank">10.1063/1.479949</a>. </p>
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dc.identifier archive/lib.dr.iastate.edu/math_pubs/29/
dc.identifier.articleid 1026
dc.identifier.contextkey 8091528
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath math_pubs/29
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/54623
dc.language.iso en
dc.source.bitstream archive/lib.dr.iastate.edu/math_pubs/29/1999_EvansJW_COOxidationModel.pdf|||Fri Jan 14 23:13:18 UTC 2022
dc.source.uri 10.1063/1.479949
dc.subject.disciplines Biological and Chemical Physics
dc.subject.disciplines Mathematics
dc.title CO-oxidation model with superlattice ordering of adsorbed oxygen. I. Steady-state bifurcations
dc.type article
dc.type.genre article
dspace.entity.type Publication
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relation.isOrgUnitOfPublication 82295b2b-0f85-4929-9659-075c93e82c48
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