Steering and isotope effects in the dissociative adsorption of H_2/Pd(100)

Abstract

The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum dynamical and classical molecular dynamics calculations using the same potential energy surface derived from ``ab initio'' calculations for the system H_2/Pd(100) we show that these features of the potential energy surface lead to strong steering effects in the dissociative adsorption dynamics. The adsorption dynamics shows only a small isotope effect which is purely due to the quantum nature of hydrogen.

arXiv commentRevTeX, 8 pages, 4 figures, Submitted to the Proc. MATMOD 96, India