Combinatorial High-Throughput Methods for Designing HydrogenEvolution Reaction Catalysts

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

Automated summary

This paper proposes a scalable high-throughput bubble screening method to identify multicomponent alloy catalysts with the highest catalytic properties. The study successfully identifies the optimum compositions with advanced intrinsic catalytic activities in Ni-Co-Ti and Ni-Fe-Au alloys.