Chemically Accurate Simulation of a Prototypical Surface Reaction: H2 Dissociation on Cu(111)

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Science  06 Nov 2009:
Vol. 326, Issue 5954, pp. 832-834
DOI: 10.1126/science.1178722

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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 ~4.2 kilojoules per mole).

  • * Present address: Departamento de Química C-13, Universidad Autónoma de Madrid, 28049 Madrid, Spain.

  • Present address: Akershus University College, Post Office Box 423, N-2001 Lillestrøm, Norway.

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