Discovery of Acid-Stable Oxygen Evolution Catalysts: High-Throughput Computational Screening of Equimolar Bimetallic Oxides

Discovering acid-stable, cost-effective, and active catalysts for oxygen evolution reaction (OER) is critical since this reaction is a bottleneck in many electrochemical energy conversion systems. The current systems use extremely expensive iridium oxide catalysts. Identifying Ir-free or less-Ir containing catalysts has been suggested as the goal, but no systematic strategy to discover such catalysts has been reported. In this work, we perform first-principles-based high-throughput catalyst screening to discover OER-active and acid-stable catalysts focusing on equimolar bimetallic oxides with space groups derived from those of IrO x . We develop an approach to evaluate acid-stability under the reaction condition by utilizing the Materials Project database and density functional theory (DFT) calculations. For acid-stable materials, we further investigate their OER catalytic activities and identify promising OER catalysts that satisfy all the desired properties: Co–Ir, Fe–Ir, and Mo–Ir bimetallic oxides. Based on the calculated results, we provide insights to efficiently perform future high-throughput screening to discover catalysts with desirable properties and discuss the remaining challenges.