Ligand and ensemble effects in adsorption on alloy surfaces

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Density functional theory is used to study the adsorption of carbon monoxide, oxygen and nitrogen on various Au/Pd(111) bimetallic alloy surfaces. By varying the Au content in the surface we are able to make a clear separation into geometrical (or ensemble) effects and electronic (or ligand) effects determining the adsorption properties.
Original languageEnglish
JournalPhysical Chemistry Chemical Physics
Issue number17
Pages (from-to) 3814-3818
Publication statusPublished - 2001

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