Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 113, Issue 24, Pages 10548-10553Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp811185g
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Funding
- Danish National Research Foundation
- Lundbeck Foundation
- NABIIT
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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.
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