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, Arthur J Freeman

Research output: Contribution to journalArticle

198 Citations (Scopus)

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
Pages (from-to)2618-2621
Number of pages4
JournalPhysical Review Letters
Volume55
Issue number23
DOIs
Publication statusPublished - 1985

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poisoning
promotion
dissociation
density functional theory
occupation
surface layers
plane waves
electrons
electrostatics
adsorption
molecules

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Catalytic promotion and poisoning : All-electron local-density-functional theory of CO on Ni(001) surfaces coadsorbed with K or S. / Wimmer, E.; Fu, C. L.; Freeman, Arthur J.

In: Physical Review Letters, Vol. 55, No. 23, 1985, p. 2618-2621.

Research output: Contribution to journalArticle

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