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First-Principles Considerations in the Design of Pd-Alloy Catalysts for Oxygen Reduction


  • This work was supported under the Natural Science Foundation of China (20433060) and the Program for New Century Excellent Talents in Universities of China (NCET-04-0688).


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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.