1. |
- Mattsson, A, et al.
(author)
-
MODEL STUDIES OF THE CHEMISORPTION OF HYDROGEN AND OXYGEN ON CU(100)
- 1987
-
In: Physical Review B. - 2469-9969 .- 2469-9950. ; 36:14, s. 7389-7401
-
Journal article (peer-reviewed)abstract
- 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.
|
|