Collect. Czech. Chem. Commun. 1985, 50, 2028-2040

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

Jan Vojtíka, Jiří Šavrdaa and Jiří Fišerb

a The J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, 121 38 Prague 2
b Department of Physical Chemistry, Charles University, 128 40 Prague 2


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.