CO adsorption and dissociation on Pt(111) and Ni(111) surfaces

Y. Morikawa, Jens Jørgen Mortensen, Bjørk Hammer, Jens Kehlet Nørskov

Research output: Contribution to journalJournal articleResearchpeer-review


CO adsorption and dissociation processes have been studied using first-principles total energy and force calculations. The adsorption energies, atomic structures and vibrational modes of molecularly chemisorbed states are well reproduced in the present calculations. We have examined several possible dissociation paths of CO on Pt(111) and Ni(111) surfaces. The dissociation energy barrier of CO on the Ni(111) surface is much smaller than that on the Pt(111) surface, in agreement with experimental results. (C) 1997 Elsevier Science B.V.
Original languageEnglish
JournalSurface Science
Issue number1-3
Pages (from-to)67
Number of pages1
Publication statusPublished - 1997

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