Optimizing Borophene with Copper Foil Support via 3d Transition Metal Loading and Hydroxyl Ligand Modulation: A Potential Catalyst for Oxygen Evolution/Reduction Reactions
Haiyan Liu, Chao Liu, Songmao Liu, Xunjun Chen, Chenggong He, Shaik Gouse Peera, Haohao Ling, Dan LiAbstract
Borophene and copper foil possess numerous advantages in the field of electrocatalysis. In this study, 3d transition metal (M) single atoms were loaded to α-borophene which was supported by copper foil (CF) to form M@α-B/CF (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn), in which the M atoms were loaded at the hexagonal vacancies of α-borophene serving as metallic active sites. The catalytic activities of various M@α-B/CF were investigated for OER/ORR under alkaline conditions using a density functional theory (DFT) simulation. Our systematic analysis found that Ni@α-B/CF exhibits a slightly lower calculated OER overpotential than the reported theoretical IrO2 benchmark, suggesting potentially competitive intrinsic OER activity. In addition, Co@α-B/CF with hydroxyl modulation (Co@α-B/CF–OH) demonstrated stability and promising catalytic activity in OER/ORR, with the overpotentials of 0.26 and 0.28 V, respectively. This study provided theoretical guidance for the rational design of novel single-atom-loaded borophene on the copper foil support catalysts in ORR/OER.