Theory of adsorption and adsorbate-induced reconstruction

Abstract

A brief personal account is given of the development of the theory of chemisorption based on a combination of local density functional calculations and modelling within the effective medium theory. Starting from the calculations of atomic and molecular adsorption on jellium surfaces in the late seventies, a description is given of the effective medium theory and its application to an understanding of trends in atomic chemisorption, adsorbate-adsorbate interactions, adsorbate-induced surface reconstructions, and molecular adsorption. The main emphasis will be on the physical picture of adsorption that has been developed in this way. The results of the effective medium theory are contrasted with results of the full local density functional calculations for atomic and molecular adsorption and dissociation that have appeared in the last few years. Finally, I discuss how the present understanding of adsorption phenomena can be directly applied to an understanding of trends in heterogeneous catalysis.