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Originally published in Science Express on 9 February 2006
Science 7 April 2006:
Vol. 312. no. 5770, pp. 86 - 89
DOI: 10.1126/science.1123057
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Reports

Reactive and Nonreactive Scattering of H2 from a Metal Surface Is Electronically Adiabatic

Pablo Nieto,1* Ernst Pijper,2* Daniel Barredo,1 Guillaume Laurent,1 Roar A. Olsen,2 Evert-Jan Baerends,3 Geert-Jan Kroes,2{dagger} Daniel Farías1

The Born-Oppenheimer approximation of uncoupled electronic and nuclear motion is a standard tool of the computational chemist. However, its validity for molecule–metal surface reactions, which are important to heterogeneous catalysis, has been questioned because of the possibility of electron-hole pair excitations. We have performed experiments and calculations on the scattering of molecular hydrogen from a catalytically relevant metal surface, obtaining absolute probabilities for changes in the molecule's velocity parallel to the representative Pt(111) surface. The comparison for in-plane and out-of-plane scattering and results for dissociative chemisorption in the same system show that for hydrogen-metal systems, reaction and diffractive scattering can be accurately described using the Born-Oppenheimer approximation.

1 Departamento de Física de la Materia Condensada C-3 and Instituto Nicolás Cabrera, Universidad Autónoma de Madrid, 28049 Madrid, Spain.
2 Leiden Institute of Chemistry, Gorlaeus Laboratories, Leiden University, Post Office Box 9502, 2300 RA Leiden, Netherlands.
3 Theoretical Chemistry, Free University, De Boelelaan 1083, 1081 HV Amsterdam, Netherlands.

* These authors contributed equally to this work.

{dagger} 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:
Chemically Accurate Simulation of a Prototypical Surface Reaction: H2 Dissociation on Cu(111).
C. Diaz, E. Pijper, R. A. Olsen, H. F. Busnengo, D. J. Auerbach, and G. J. Kroes (2009)
Science 326, 832-834
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Frontiers in Surface Scattering Simulations.
G.-J. Kroes (2008)
Science 321, 794-797
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