Exploring a bimetallic catalyst family for hydrogen oxidation with insights into superior activity and durability

I-Ting Kao, Rui-Tong Kuo, Shang-Cheng Lin, Yun-Shan Tsai, Lu-Yu Chueh, Chun-Wei Chang, Kuan-Fang Lee, Liang-Ching Hsu, Jui-Tai Lin, Chia-Ying Wu, Chih-Wen Pao, Yung-Tin Frank Pan, Hong-Kang Tian () and Tung-Han Yang ()
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I-Ting Kao: National Tsing Hua University, Department of Chemical Engineering
Rui-Tong Kuo: National Cheng Kung University, Department of Chemical Engineering
Shang-Cheng Lin: National Tsing Hua University, Department of Chemical Engineering
Yun-Shan Tsai: National Tsing Hua University, Department of Chemical Engineering
Lu-Yu Chueh: National Tsing Hua University, Department of Chemical Engineering
Chun-Wei Chang: National Tsing Hua University, Department of Chemical Engineering
Kuan-Fang Lee: National Tsing Hua University, Department of Chemical Engineering
Liang-Ching Hsu: National Synchrotron Radiation Research Center
Jui-Tai Lin: National Tsing Hua University, Department of Chemical Engineering
Chia-Ying Wu: National Tsing Hua University, Department of Chemical Engineering
Chih-Wen Pao: National Synchrotron Radiation Research Center
Yung-Tin Frank Pan: National Tsing Hua University, Department of Chemical Engineering
Hong-Kang Tian: National Cheng Kung University, Department of Chemical Engineering
Tung-Han Yang: National Tsing Hua University, Department of Chemical Engineering

Nature Communications, 2025, vol. 16, issue 1, 1-16

Abstract: Abstract 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 bimetallic catalyst. Furthermore, operando X-ray absorption spectroscopy and electrochemical measurements reveal a strong synergistic effect of RuIr, where Ir exhibits superior electron-accepting tendency and strong H2 adsorption, while Ru demonstrates strong OH* adsorption, accelerating the alkaline HOR process.

Date: 2025
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DOI: 10.1038/s41467-025-65503-7

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