Surface electronic structure and reactivity of transition and noble metals

Surface electronic structure and reactivity of transition and noble metals

by A. Ruban, B. Hammer, P. Stoltze, H. L. Skriver, and J. K. Nørskov. Journal of Molecular Catalysis A: Chemical 115, 421 (1997).

Abstract

We present self-consistent density functional calculations using the LMTO-ASA method of the variations in the surface electronic structure for pseudomorfic overlayers and impurities of Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt, and Au on the other metals. Knowledge of these variations is of importance in understanding trends in the reactivity of metal surfaces. A simple model is presented which gives a description of the overall trends in the self-consistently calculated results.