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Computer simulations studies of the catalytic oxidation of carbon monoxide on platinum metals

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Kaukonen, H.-P.
dc.contributor.author Nieminen, Risto M.
dc.date.accessioned 2015-09-04T10:14:38Z
dc.date.available 2015-09-04T10:14:38Z
dc.date.issued 1989
dc.identifier.citation Kaukonen, H.-P. & Nieminen, Risto M. 1989. Computer simulations studies of the catalytic oxidation of carbon monoxide on platinum metals. Journal of Chemical Physics. Volume 91, Issue 7. 4380-4386. DOI: 10.1063/1.456818. en
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/17607
dc.description.abstract The steady‐state catalytic oxidation process of carbon monoxide on platinum metal surfaces is studied using two irreversible kinetic computer simulation models: (a) An extended version of the model introduced by Ziff, Gulari, and Barshad (ZGB) with the effects of CO desorption and diffusion as well as finite reaction probability taken into account. The different physical processes, diffusion and desorption are studied independently and their effect on the equilibrium window, i.e., the regime where steady CO2 formation occurs is determined. (b) An interaction model where adatom–adatom nearest‐neighbor (nn) interactions are taken explicitly into account through Boltzmann terms J 1, J 2, and J 3 which are the energies of the CO–CO, O–O, and CO–O interactions, respectively. The phase diagrams in the temperature–CO‐partial pressure (T,p CO− ) plane are determined for different values of the nn interactions. The behavior of the system is dependent on the sign of J 1(=J 2 in the simulations) as well as the sign of the difference J 1−J 3. There is thus a clear analogy with a two‐component equilibrium lattice gas with nn interactions. en
dc.format.extent 4380-4386
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher AIP Publishing en
dc.relation.ispartofseries Journal of Chemical Physics en
dc.relation.ispartofseries Volume 91, Issue 7
dc.rights © 1989 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the authors and the American Institute of Physics. The following article appeared in Journal of Chemical Physics, Volume 91, Issue 7 and may be found at http://scitation.aip.org/content/aip/journal/jcp/91/7/10.1063/1.456818. en
dc.subject.other Physics en
dc.title Computer simulations studies of the catalytic oxidation of carbon monoxide on platinum metals en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.rights.holder American Institute of Physics
dc.contributor.school Perustieteiden korkeakoulu fi
dc.contributor.school School of Science en
dc.contributor.department Teknillisen fysiikan laitos fi
dc.contributor.department Department of Applied Physics en
dc.subject.keyword platinum metals en
dc.subject.keyword carbon monoxide en
dc.subject.keyword catalytic oxidation en
dc.identifier.urn URN:NBN:fi:aalto-201509034225
dc.type.dcmitype text en
dc.identifier.doi 10.1063/1.456818
dc.type.version Final published version en


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