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Issue 18, 2007
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CO adsorption on Cu–Pd alloy surfaces: ligandversus ensemble effects

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The CO adsorption on ordered Cu–Pd alloy surfaces and surface alloys has been studied using density functional theory (DFT) within the framework of the generalized gradient approximation (GGA). On the surface alloys, the CO adsorption energy at the top sites decreases with increasing concentration of the more reactive metal Pd. This surprising ligand effect is caused by the effective compressive strain induced by the larger size of the Pd atoms. On the other hand, at the most favorable adsorption sites the CO binding becomes stronger with increasing Pd concentration which is caused by an ensemble effect related to the availability of higher coordinated adsorption sites. At the surfaces of the bulk alloys, the trends in the adsorption energy as a function of the Pd concentration are less clear because of the strong Pd–Cu interaction and the absence of effective strain effects.

Graphical abstract: CO adsorption on Cu–Pd alloy surfaces: ligand versus ensemble effects

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Article information

26 Oct 2006
12 Feb 2007
First published
06 Mar 2007

Phys. Chem. Chem. Phys., 2007,9, 2216-2225
Article type

CO adsorption on Cu–Pd alloy surfaces: ligand versus ensemble effects

S. Sakong, C. Mosch and A. Groß, Phys. Chem. Chem. Phys., 2007, 9, 2216
DOI: 10.1039/B615547B

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