Reactive and nonreactive scattering of H2 from a metal surface is electronically adiabatic.
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.
Nieto
Pablo
P
Departamento de Física de la Materia Condensada C-3 and Instituto Nicolás Cabrera, Universidad Autónoma de Madrid, 28049 Madrid, Spain.
Pijper
Ernst
E
Barredo
Daniel
D
Laurent
Guillaume
G
Olsen
Roar A
RA
Baerends
Evert-Jan
EJ
Kroes
Geert-Jan
GJ
Farías
Daniel
D