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dc.contributor.authorPrats Garcia, Hèctor-
dc.contributor.authorIllas i Riera, Francesc-
dc.contributor.authorSayós Ortega, Ramón-
dc.description.abstractIn the present article, we survey two common approaches widely used to study the kinetics of heterogeneous catalytic reactions. These are kinetic Monte Carlo simulations and microkinetic modeling. We discuss typical assumptions, advantages, drawbacks, and differences of these two methodologies. We also illustrate some wrong concepts and inaccurate procedures used too often in this kind of kinetics studies. Thus, several issues as for instance minimum energy diagrams, diffusion processes, lateral interactions, or the accuracy of the reaction rates are discussed. Some own examples mainly based on water gas shift reaction over Cu(111) and Cu(321) surfaces are chosen to explain the different developed topics on the kinetics of heterogeneous catalytic reactions.-
dc.format.extent35 p.-
dc.relation.isformatofVersió postprint del document publicat a:
dc.relation.ispartofInternational Journal of Quantum Chemistry, 2018, vol. 118, num. 9, p. e25518-
dc.rights(c) Wiley, 2018-
dc.sourceArticles publicats en revistes (Ciència dels Materials i Química Física)-
dc.subject.classificationCatàlisi heterogènia-
dc.subject.classificationCinètica química-
dc.subject.classificationMètode de Montecarlo-
dc.subject.otherHeterogeneus catalysis-
dc.subject.otherChemical kinetics-
dc.subject.otherMonte Carlo method-
dc.titleGeneral concepts, assumptions, drawbacks, and misuses in kinetic Monte Carlo and microkinetic modeling simulations applied to computational heterogeneous catalysis-
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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