Monte Carlo quasiclassical trajectory study of a 2D model of chemisorption of H2 on a metallic cluster surface

Abstract

Dynamics of a 2-dimensional model of chemisorption of H2 on a metallic surface is studied by quasiclassical trajectory Monte Carlo approach. The process is governed by a H2-cluster potential energy surface based on the diatomics-in-molecules potential for H2 on a planar Li8 cluster. The probabilities of dissociative adsorption of H2 on the surface and some additional characteristics of the collision process for a selected set of initial vibrational and translational conditions are presented. The effect of the initial vibrational and translational energy on the outcome of the H2-surface collision events is discussed.