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Significance Designing new alloy catalysts is challenging because of the large number of ways the atoms in an alloy can be arranged. We have developed a method that allows researchers to rapidly predict the near-surface atomic arrangement and catalytic properties of an alloy, making it possible to identify the conditions under which alloys should be synthesized to create the best catalysts. We demonstrate our approach by providing evidence that the Pt3 Ni(111) surface, one of the best catalysts for an important reaction in fuel cells, likely draws its excellent catalytic properties from the formation of an alloy phase in which the Pt and Ni atoms are well-ordered. These results will facilitate the rational design of new alloy catalysts.

Computationally generated maps of surface structures and catalytic activities for alloy phase diagrams