MODEL STUDIES OF THE CHEMISORPTION OF HYDROGEN AND OXYGEN ON CU(100)
Artikel i vetenskaplig tidskrift, 1987

Atomic chemisorption of hydrogen and oxygen on Cu(100) has been studied using up to 25 copper 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 oxygen, with a barrier-to-surface migration of 25 kcal/mol. The calculated chemisorption energies for both hydrogen and oxygen, 51 and 90 kcal/mol, respectively, are in good agreement with experimental estimates (56 kcal/mol for hydrogen and 97 kcal/mol for oxygen). The effects of reducing the metal atoms to one-electron systems have been investigated through comparisons with all-electron calculations for Cu5H and Cu5O at the self-consistent-field level and by comparisons to previous calculations on Cu5Cl and Cu9Cl in which the 3d electrons were treated explicitly.

Författare

A Mattsson

Per E.M. Siegbahn

Ulf Wahlgren

Physical Review B - Condensed Matter and Materials Physics

0163-1829 (ISSN)

Vol. 36 14 7389-7401

Ämneskategorier

Teoretisk kemi

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2017-10-10