Analysis of Acid-Stable and Active Oxides for the Oxygen Evolution Reaction

The discovery of acid-stable, active, and affordable electrocatalysts for the oxygen evolution reaction (OER) is crucial for the advancement of energy conversion and storage technologies to achieve a sustainable energy future. To date, the best performing electrocatalysts for OER in acidic solutions, IrO2 and RuO2, are expensive and scarce. Herein, we develop a systematic theoretical framework to investigate the OER activity performance of diverse and complex acid-stable oxides. By determining the most stable oxide surfaces, accounting for realistic surface coverages under OER conditions, and using theoretical OER overpotential as an activity descriptor, we identified Co(SbO3)2, CoSbO4, Ni(SbO3)2, Fe(SbO3)2, FeSbO4, FeAg(MoO4)2, MoWO6, and Ti(WO4)2 as promising materials, some of which have already been experimentally found to have good OER performance, and some are new for experimental validation, thus expanding the chemical space for efficient OER materials. On the basis of the activity analysis, we further discuss strategies to improve the OER catalytic activity and the remaining challenges.