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Science 6 November 2009:
Vol. 326. no. 5954, pp. 832 - 834
DOI: 10.1126/science.1178722
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Reports

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

C. Díaz,1,* E. Pijper,1 R. A. Olsen,1,{dagger} H. F. Busnengo,2 D. J. Auerbach,3,4 G. J. Kroes1,{ddagger}

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).

1 Leiden Institute of Chemistry, Gorlaeus Laboratories, Leiden University, Post Office Box 9502, 2300 RA Leiden, Netherlands.
2 Instituto de Física Rosario (CONICET–Universidad Nacional de Rosario), Av. Pellegrini 250, (2000) Rosario, Argentina.
3 GRT, 861 Ward Drive, Santa Barbara, CA 93111, USA.
4 Department of Chemistry and Biochemistry, University of California at Santa Barbara, Santa Barbara, CA 93106, USA.

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

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

{ddagger} To whom correspondence should be addressed. E-mail: g.j.kroes{at}chem.leidenuniv.nl

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THIS ARTICLE HAS BEEN CITED BY OTHER ARTICLES:
Capturing the Complexities of Molecule-Surface Interactions.
E. Hasselbrink (2009)
Science 326, 809-810
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Science. ISSN 0036-8075 (print), 1095-9203 (online)