Optimizing Borophene with Copper Foil Support via 3d Transition Metal Loading and Hydroxyl Ligand Modulation: A Potential Catalyst for Oxygen Evolution/Reduction Reactions

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.