Trends in CO Oxidation Rates for Metal Nanoparticles and Close-Packed, Stepped, and Kinked Surfaces

Tao Jiang, Duncan Mowbray, Sergey Dobrin, H. Falsig, Britt Hvolbæk Larsen, Thomas Bligaard, Jens Kehlet Nørskov

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

Using density functional theory calculations, we study trends in the CO oxidation activity for different metals and surfaces. Specifically, we show how the activity of (111) close-packed surfaces, (211) stepped surfaces, (532) kinked surfaces, 55 atom cuboctahedral clusters, and 12 atom cluster models changes with the coordination number of atoms at the active sites. This effect is shown to be electronic in nature, as low coordinated metal atoms, which bind reactants most strongly, have the highest energy metal d states.
Original languageEnglish
JournalJournal of Physical Chemistry Part C: Nanomaterials and Interfaces
Volume113
Issue number24
Pages (from-to)10548-10553
ISSN1932-7447
DOIs
Publication statusPublished - 2009

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