Reactivity of CO on stepped and non-stepped surfaces of transition metals

A. Koster, de, A.P.J. Jansen, R.A. Santen, van, J.J.C. Geerlings

Research output: Contribution to journalArticleAcademicpeer-review

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Abstract

Results of extended Hueckel calcns. show that coordination of CO to Group VIII transition metal surfaces depends on a subtle balance of the interaction with the CO 5s orbital, that tends to direct the CO mol. to the atop position, and with the CO 2p* orbital, that directs the mol. to higher coordination sites. In the atop position, the changes in bonding to different surfaces of the same metal can be mainly attributed to differences in the interaction with the CO 5s MO. The favored dissocn. path is such that C and O atoms end up in high coordination sites, sharing as few surface metal atoms as possible. The CO bond is activated by the metal atoms that are crossed upon dissocn
Original languageEnglish
Pages (from-to)263-273
JournalFaraday Discussions of the Chemical Society
Volume87
DOIs
Publication statusPublished - 1989

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