Trends in CO Oxidation Rates for Metal Nanoparticles and Close-Packed, Stepped, and Kinked Surfaces
Tao JiangCenter for Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Kgs. Lyngby, DenmarkD. J. MowbrayCenter for Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Kgs. Lyngby, DenmarkSergey DobrinCenter for Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Kgs. Lyngby, DenmarkHanne FalsigCenter for Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Kgs. Lyngby, DenmarkBritt HvolbækCenter for Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Kgs. Lyngby, DenmarkThomas BligaardCenter for Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Kgs. Lyngby, DenmarkJens K. NørskovCenter for Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark
2009en
ABI
Аннотация
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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