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Communications: Developing relationships between the local chemical reactivity of alloy catalysts and physical characteristics of constituent metal elements
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See supplementary material at http://dx.doi.10.1063/1.3336015
for details of experimental procedures of catalysts synthesis and XAS measurement, and DFT computations of adsorption energies and oscillator strength. Additionally, the results for Ni alloys are also presented.[Supplementary Material]
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We have used X-ray absorption spectroscopy and quantum chemical density functional theory calculations to identify critical features in the electronic structure of different sites in alloys that govern the local chemical reactivity. The measurements led to a simple model relating local geometric features of a site in an alloy to its electronic structure and chemical reactivity. The central feature of the model is that the formation of alloys does not lead to significant charge transfer between the constituent metal elements in the alloys, and that the local electronic structure and chemical reactivity can be predicted based on physical characteristics of constituent metal elements in their unalloyed form.
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