Large-scale, density functional theory-based screening of alloys for hydrogen evolution

A general scheme for the screening of heterogeneous catalysts using density functional theory (DFT) calculations is presented, and the scheme is illustrated with a search for catalysts for the hydrogen evolution reaction. Simple techniques to estimate the activity of binary surface and bulk alloys for this reaction are described, and several computational tests for stability in reaction environments are presented.

Careful application of these activities and stability criteria to a database of DFT calculations on ∼750 binary transition metal alloys leads to the identification of several surface and bulk alloys that are predicted to perform comparably to platinum, the canonical hydrogen evolution catalyst. This study marks the first use of full DFT calculations for high-throughput screening of transition metal catalysts.