Transfer learning aided high-throughput computational design of oxygen evolution reaction catalysts in acid conditions

Sluggish oxygen evolution reaction (OER) in acid conditions is one of the bottlenecks that prevent the wide adoption of proton exchange membrane water electrolyzer for green hydrogen production. Despite recent advancements in developing high-performance catalysts for acid OER, the current electro-catalysts still rely on iridium-and ruthenium-based materials, urging continuous efforts to discover bet -ter performance catalysts as well as reduce the usage of noble metals. Pyrochlore structured oxide is a family of potential high-performance acid OER catalysts with a flexible compositional space to tune the electrochemical capabilities. However, exploring the large composition space of pyrochlore compounds demands an imperative approach to enable efficient screening. Here we present a high-throughput screening pipeline that integrates density functional theory calculations and a transfer learn-ing approach to predict the critical properties of pyrochlore compounds. The high-throughput screening recommends three sets of candidates for potential acid OER applications, totaling 61 candidates from 6912 pyrochlore compounds. In addition to 3d-transition metals, p-block metals are identified as promis-ing dopants to improve the catalytic activity of pyrochlore oxides. This work demonstrates not only an efficient approach for finding suitable pyrochlores towards acid OER but also suggests the great compo-sitional flexibility of pyrochlore compounds to be considered as a new materials platform for a variety of applications.(c) 2023 Science Press and Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by ELSEVIER B.V. and Science Press.

Automated summary

Sluggish oxygen evolution reaction (OER) in acid conditions is a significant obstacle in the adoption of proton exchange membrane water electrolyzer for green hydrogen production. This study presents a high-throughput screening pipeline that uses density functional theory calculations and a transfer learning approach to predict critical properties of pyrochlore compounds, identifying potential candidates for acid OER applications and suggesting the compositional flexibility of pyrochlore compounds for various applications.