Reactive and nonreactive scattering of H2 from a metal surface is electronically adiabatic

P. Nieto, E. Pijper, D. Barredo, G. Laurent, R.A. Olsen, E.J. Baerends, G. Kroes, D. Farias

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

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.
Original languageEnglish
Pages (from-to)86-9
JournalScience
Volume312
Issue number5770
DOIs
Publication statusPublished - 2006

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