Semiempirical theory of chemisorption on narrow d-band metals

Publisher Website
Google Scholar
Abstract
A previous developed model is applied to chemisorption of various adsorbates on Ni, Cu, Pd, and Ag surfaces. The aim of the calculations was mainly to predict the trends of various physical properties over a series of different adsorption systems. Adsorption energies, ionization energies, and energy profiles are evaluated and compared with experiment. The difference photoelectron spectra are derived to a first approximation by including the optical matrix elements for excitation into plane wave final states. Chemisorption of atomic hydrogen and oxygen is treated in detail. In the case of hydrogen chemisorption the results agree qualitatively well with conclusions drawn from more elaborate numerical calculations published recently. For oxygen chemisorption the importance of the multiplet structure of the O atom is stressed. In this model the large exchange splitting of the O 2p level is preserved in the adsorbed state; the main effect caused by coupling to the metal is a screening shift by about 8 eV towards lower ionization energies. The earlier treated adsorbates CO, NO, and N2 are included in the concluding discussion which attempts to extract the dominating physical aspects. Comparison with experimental data is generally encouraging.

This publication has 46 references indexed in Scilit: