Catalytic promotion and poisoning: All-electron local-density-functional theory of CO on Ni(001) surfaces coadsorbed with K or S

E. Wimmer*, C. L. Fu, A. J. Freeman

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

205 Scopus citations

Abstract

The adsorption of CO on Ni(001) and its coadsorption with K or S as studied with our all-electron full-potential linearized-augmented-plane-wave method show that (i) K modifies the electrostatic potential in the surface layer, produces an increased occupation of the CO antibonding 2* states, and facilitates the dissociation of CO; (ii) in contrast, S interacts more covalently with the Ni surface and neighboring CO molecules thereby deactivating the surface and inhibiting CO dissociation.

Original languageEnglish (US)
Pages (from-to)2618-2621
Number of pages4
JournalPhysical review letters
Volume55
Issue number23
DOIs
StatePublished - 1985

ASJC Scopus subject areas

  • General Physics and Astronomy

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