Model Studies of the Chemisorption of Hydrogen and Oxygen on Copper(100)

• Published in: Physical review. B, Condensed matter Condensed matter, 1987-11, Vol.36 (14), p.7389-7401
• Main Authors: Mattsson, A, Panas, I, Siegbahn, P, Wahlgren, U, Akeby, H
• Format: Article
• Language: English
• ISSN: 0163-1829

Atomic chemisorption of hydrogen and oxygen on Cu(100) has been studied using up to 25 Cu atoms as a model of the surface. The computational procedure used involves a reduction of the metal atoms to one-electron systems and extensive configuration-interaction calculations of the adsorbate and the cluster--adsorbate bonds. The calculations support the fourfold hollow site as the preferred chemisorption site for O, with a barrier-to-surface migration of 25 kcal/mol. The calculated chemisorption energies for both H and O, 51 and 90 kcal/mol, respectively, are in good agreement with experimental estimates (56 kcal/mol for H and 97 kcal/mol for O). The effects of reducing the metal atoms to one-electron systems have been investigated through comparisons with all-electron calculations for Cu sub 5 H and Cu sub 5 O at the self-consistent-field level and by comparisons to previous calculations on Cu sub 5 Cl and Cu sub 9 Cl in which the 3d electrons were treated explicitly. 32 ref.--AA