Alloy Catalyst Design beyond the Volcano Plot by Breaking Scaling Relations

Abstract

Volcano plots have been successful in catalyst design and are widely used but also limit the maximum catalytic performance. Volcano plots arise due to scaling relations, which are linear relationships between adsorption energies. Because alloy surfaces can break scaling relations, alloy surfaces may not follow the volcano plot paradigm. Here, we show that alloy surfaces can achieve calculated catalytic performance beyond the volcano plot maximum using methane steam reforming as an example. Using an efficient screening method, we show how to design highly efficient catalysts using the breaking of scaling relations as a design principle. These results show that designing alloys to break scaling relations can give high catalytic performance and that moving beyond simple descriptors can give more accurate predictions of rates.