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Yange Suo, Lin Zhuang and Juntao Lu First-Principles Considerations in the Design of Pd-Alloy Catalysts for Oxygen Reduction Angewandte Chemie International Edition 46

Version of Record online: 9 MAR 2007 | DOI: 10.1002/anie.200604332

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The enhanced catalytic activity of Pd-alloy catalysts in oxygen reduction and the “volcano” relationship between activity and degree of alloying were studied by experiment and DFT calculations. Catalytic activity correlates with adsorption energy (AE) of Oads, which in turn depends on lattice strain (a/a0) due to alloying. A guideline for the rational design of such catalysts (see picture) predicts that a Pd11Fe alloy will have similar activity to Pt.

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