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

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. Supporting information for this article is available on the WWW under http://www.wiley-vch.de/contents/jc_2002/2007/z604332_s.pdf or from the author. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.