biostudies-literatureUnknown16(1)Kao ITAnion exchange membrane fuel cells are limited by the slow kinetics of the alkaline hydrogen oxidation reaction (HOR). Aided by density functional theory combined with fine-tuned machine learning interatomic potential, we establish a family of bimetallic catalysts with controlled surface atomic arrangements to identify the optimal catalysts for HOR. Our theoretical analysis successfully predicts the HOR activity rankings of these catalysts, consistent with the experimental results. RuIr exhibits the highest activity, followed by PtRu, AuIr, PtRh, PtIr, PtAu, RhIr, RuRh, AuRu, and AuRh. These trends correlate with the electron-accepting tendencies and the adsorption strengths of H₂ and OH* on the catalysts. Among all candidates, RuIr emerges as the most active and durable bimetalNature communications10504https://www.ebi.ac.uk/biostudies/studies/S-EPMC12647760biostudies-literatureExploring a bimetallic catalyst family for hydrogen oxidation with insights into superior activity and durability.PMC12647760Tian HKLee KFKuo RTChang CWChueh LYWu CYHsu LCLin JTFrank Pan YTLin SCKao ITPao CWTsai YSYang THfalseExploring a bimetallic catalyst family for hydrogen oxidation with insights into superior activity and durability.Anion exchange membrane fuel cells are limited by the slow kinetics of the alkaline hydrogen oxidation reaction (HOR). Aided by density functional theory combined with fine-tuned machine learning interatomic potential, we establish a family of bimetallic catalysts with controlled surface atomic arrangements to identify the optimal catalysts for HOR. Our theoretical analysis successfully predicts the HOR activity rankings of these catalysts, consistent with the experimental results. RuIr exhibits the highest activity, followed by PtRu, AuIr, PtRh, PtIr, PtAu, RhIr, RuRh, AuRu, and AuRh. These trends correlate with the electron-accepting tendencies and the adsorption strengths of H₂ and OH* on the catalysts. Among all candidates, RuIr emerges as the most active and durable bimetal2025-01-01T00:00:00Z2025 Nov2026-06-05T16:49:40.707Z2026-05-19T03:11:45.575ZS-EPMC126477604129068710.1038/s41467-025-65503-7