Xunjun Chen

ASP-GNN integrated with surface hydroxylation resolves calculation barriers of large bimetallic systems. This screening framework discovers high-performance RE-TM dual-atom electrocatalysts and constructs an AI-based materials design paradigm.

Combining the numerous advantages of copper foil and borophene, the electrochemical performance of copper foil-supported borophene loaded with 4d transition-metal single-atom catalysts (CF@α-B_TM) in the oxygen reduction reaction (ORR), oxygen evolution reaction (OER), and hydrogen evolution reaction (HER) was investigated using density functional theory (DFT). We systematically analyze the CF@α-B_TM catalyst stability, electronic properties, and catalytic activity in the hydrogen-oxygen electrode reaction. In the oxygen electrode reaction, as the atomic number of the loaded metal atoms increases, the adsorption energy of intermediates on CF@α-B-TM gradually increases, while the adsorption ability gradually decreases. Afterward, it was calculated that the OH-modified CF@α-B_Rh_OH exhibited excellent ORR and OER bifunctional catalytic activities with ORR and OER overpotentials of 0.35 and 0.47 V. In the hydrogen electrode reaction, CF@α-B_Mo exhibited high HER catalytic activities with overpotentials of 0.05 V.