- Han, Lili;
- Ou, Pengfei;
- Liu, Wei;
- Wang, Xiang;
- Wang, Hsiao-Tsu;
- Zhang, Rui;
- Pao, Chih-Wen;
- Liu, Xijun;
- Pong, Way-Faung;
- Song, Jun;
- Zhuang, Zhongbin;
- Mirkin, Michael V;
- Luo, Jun;
- Xin, Huolin L
Anion exchange membrane fuel cells are limited by the slow kinetics of alkaline hydrogen oxidation reaction (HOR). Here, we establish HOR catalytic activities of single-atom and diatomic sites as a function of *H and *OH binding energies to screen the optimal active sites for the HOR. As a result, the Ru-Ni diatomic one is identified as the best active center. Guided by the theoretical finding, we subsequently synthesize a catalyst with Ru-Ni diatomic sites supported on N-doped porous carbon, which exhibits excellent catalytic activity, CO tolerance, and stability for alkaline HOR and is also superior to single-site counterparts. In situ scanning electrochemical microscopy study validates the HOR activity resulting from the Ru-Ni diatomic sites. Furthermore, in situ x-ray absorption spectroscopy and computational studies unveil a synergistic interaction between Ru and Ni to promote the molecular H2 dissociation and strengthen OH adsorption at the diatomic sites, and thus enhance the kinetics of HOR.