A Model for Dissociative Chemisorption of a Molecule onto Tight-Binding Metal Surfaces

Abstract

Dissociative chemisorption process of a molecule on a metal surface is discussed through the Anderson model. The density of states, the bond order, and the potential energy curve are calculated for various values of molecule-metal coupling constants.
A qualitative explanation is given for the reason why the activation energy of H₂-dissociation is larger on a Cu surface than on a Ni surface.