CHEMISORPTION OF HYDROGEN AND OXYGEN-ATOMS ON A COBALT SURFACE - A QUANTUM-CHEMICAL CLUSTER MODEL STUDY

Authors
SWANG O FAEGRI K GROPEN O WAHLGREN U
Citation
O. Swang et al., CHEMISORPTION OF HYDROGEN AND OXYGEN-ATOMS ON A COBALT SURFACE - A QUANTUM-CHEMICAL CLUSTER MODEL STUDY, International journal of quantum chemistry, 57(1), 1996, pp. 105-111
Citations number
33
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Volume
57
Issue
1
Year of publication
1996
Pages
105 - 111
Database
ISI
SICI code
0020-7608(1996)57:1<105:COHAOO>2.0.ZU;2-D
Abstract
The chemisorption of atomic hydrogen and oxygen on a cobalt surface ha s been studied on a five-atom cluster model using one-electron effecti ve core potential (1e(-)ECP) and all-electron calculations at the ab i nitio SCF and MCPF levels. Also, density functional calculations have been carried out. The different approaches are evaluated. The 1e(-)ECP has been compared to similar ECPS for nickel and copper. Our results indicate that this approach is valid also for cobalt. Different contri butions to the cluster-adsorbate bonding energy are discussed. (C) 199 6 John Wiley & Sons, Inc.