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Published Online February 9, 2006
Science DOI: 10.1126/science.1123057

Reports

Submitted on November 28, 2005
Accepted on January 30, 2006

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*, Daniel Farías 1

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, P.O. Box 9502, 2300 RA Leiden, The Netherlands.
3 Theoretical Chemistry, Free University, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands.

* To whom correspondence should be addressed.
Geert-Jan Kroes , E-mail: g.j.kroes{at}chem.leidenuniv.nl

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 due to 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.


THIS ARTICLE HAS BEEN CITED BY OTHER ARTICLES:
Frontiers in Surface Scattering Simulations.
G.-J. Kroes (2008)
Science 321, 794-797
   Abstract »    Full Text »    PDF »


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Science. ISSN 0036-8075 (print), 1095-9203 (online)