Chemically Accurate Simulation of a Prototypical Surface Reaction: H-2 Dissociation on Cu(111)

TitleChemically Accurate Simulation of a Prototypical Surface Reaction: H-2 Dissociation on Cu(111)
Publication TypeJournal Article
Year of Publication2009
AuthorsDiaz, C., E. Pijper, R.A. Olsen, H.F. Busnengo, D.J. Auerbach, G.J. Kroes
JournalScience
Volume326
Issue5954
Pagination832-834
Date PublishedNov 6
ISBN Number0036-8075
Accession NumberISI:000271468000038
Keywords6-dimensional quantum dynamics, ADSORPTION, approximation, chemistry, cu(100), functionals, METAL-SURFACES, molecules, potential-energy surface, scattering
Abstract

Methods for accurately computing the interaction of molecules with metal surfaces are critical to understanding and thereby improving heterogeneous catalysis. We introduce an implementation of the specific reaction parameter (SRP) approach to density functional theory (DFT) that carries the method forward from a semiquantitative to a quantitative description of the molecule-surface interaction. Dynamics calculations on reactive scattering of hydrogen from the copper (111) surface using an SRP-DFT potential energy surface reproduce data on the dissociative adsorption probability as a function of incidence energy and reactant state and data on rotationally inelastic scattering with chemical accuracy (within similar to 4.2 kilojoules per mole).

DOI10.1126/Science.1178722

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