CO Chemisorption at Metal Surfaces and Overlayers

Bjørk Hammer, Y. Morikawa, Jens Kehlet Nørskov

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Abstract

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
Publication statusPublished - 1996

Bibliographical note

Copyright (1996) American Physical Society.

Keywords

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

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