https://doi.org/10.1140/epjb/e2005-00197-0
Quantum dynamics of the dissociation of H2 on Rh(111)
Physik-Department T30, Technische Universität München,
85747 Garching, Germany (: Abteilung Theoretische Chemie, Universität Ulm,
89069 Ulm, Germany)
Corresponding author: a axel.gross@chemie.uni-ulm.de
Received:
27
December
2004
Published online:
6
July
2005
The dissociative adsorption of H2 on Rh(111) has been studied by high-dimensional quantum calculations using a coupled channel scheme. The potential energy surface was derived from ab initio total energy calculations using density functional theory together with the generalized gradient approximation to describe exchange-correlation effects. Experimentally, at high kinetic energy a step in the dissociative adsorption probability as a function of kinetic energy has been observed [M. Beutl et al., Surf. Sci. 429, 71 (1999)] which has been attributed to the opening up of a new adsorption channel. This feature in the dissociation probability is reproduced in the calculations for H2 molecules initially in the ro-vibrational ground state but it is not related to the opening up of an additional dissociation channel. Instead, it is caused by purely dynamical effects. In addition, rotational effects in the H2 dissociation are addressed.
PACS: 68.35.Ja – Surface and interface dynamics and vibrations / 82.20.Kh – Potential energy surfaces for chemical reactions / 82.65.Pa – Surface-enhanced molecular states and other gas-surface interactions
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2005