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Keywords:

  • density functional calculations;
  • electrochemistry;
  • lattice strain;
  • oxygen;
  • palladium
Thumbnail image of graphical abstract

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.