Combinatorial High-Throughput Methods for Designing Hydrogen Evolution Reaction Catalysts

Multicomponent alloys are promising candidates as catalysts for hydrogen evolution reaction (HER) in aqueous solutions owing to the synergic effects between elements. However, due to the vast compositional space they occupy, identifying the optimum catalyst is challenging both computationally and experimentally. In this paper, we propose a scalable high-throughput bubble screening method that is able to identify the multicomponent alloys with the highest catalytic properties. As a demonstration, the optimum compositions with advanced intrinsic catalytic activities in the ternary Ni–Co–Ti and Ni–Fe–Au alloys are identified using this method. The advanced catalytic performance of the optimum Ni56.5Co35Ti8.5 alloy ribbon is further confirmed by the individual electrochemical tests, with an over-potential of about 425 mV at 500 mA cm–2 and a Tafel slope of about 82 mV dec–1. This is attributed to the low atomic packing density and low electron binding energy. The introduced scalable high-throughput strategy is not limited to ternary catalysts for HER but is also expected to be equally useful for exploring catalysts in higher composition alloy systems and even for oxygen evolution reactions.