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Chemisorption of hydrogen and oxygen atoms on a cobalt surface: A quantum chemical cluster model study

✍ Scribed by Ole Swang; Knut Faegri Jr.; Odd Gropen; Ulf Wahlgren

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 618 KB
Volume: 57
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1996)57:1<105::aid-qua12>3.0.co;2-7

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✦ Synopsis

The chemisorption of atomic hydrogen and oxygen on a cobalt surface has been studied on a five-atom cluster model using one-electron effective core potential ( l e -E c p ) and all-electron calculations at the ab initio SCF and MCPF levels. Also, density functional calculations have been carried out. The different approaches are evaluated. The 1 C-ECP has been compared to similar ECPS for nickel and copper. Our results indicate that this approach is valid also for cobalt. Different contributions to the cluster-adsorbate bonding energy are discussed. 0 1996 John Wiley & Sons, Inc.

the mechanistic and applied approaches in describing catalytic reactions [l-31. This is undoubtedly associated with the swift development of theoretical and experimental methods for mechanistic studies.

Cluster models have proven successful in describing many aspects of metal surface chemistry. When using quantum chemical methods in the description of the cluster model, severe technical

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