CO Chemisorption at Metal Surfaces and Overlayers

Publication: Research - peer-reviewJournal article – Annual report year: 1996

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A database of ab initio calculations of the chemisorption energy of CO over Ni(111), Cu(111), Ru(0001), Pd(111), Ag(111), Pt(111), Au(111), Cu3Pt(111), and some metallic overlayer structures is presented. The trends can be reproduced with a simple model describing the interaction between the metal d states and the CO 2 pi* and 5 sigma states, renormalized by the metal sp continuum. Our model rationalizes the results by Rodriguez and Goodman [Science 257, 897 (1992)] showing a strong correlation between the CO chemisorption energy and the surface core level shift.
Original languageEnglish
JournalPhysical Review Letters
Volume76
Issue number12
Pages (from-to)2141-2144
ISSN0031-9007
DOIs
StatePublished - 1996
Peer-reviewedYes

Bibliographical note

Copyright (1996) American Physical Society.

CitationsWeb of Science® Times Cited: 684

Keywords

  • CU, DESORPTION, XE, MOLECULES, ADSORPTION, PSEUDOPOTENTIALS
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