LAUSR

Abstract Based on density functional theory, transition metal-doped α-borophene was studied as potential electrocatalyst for the oxygen evolution reaction (OER) and the hydrogen evolution reaction (HER). It was found that Ni- and Pd-doped α-borophene sheets display advantageous catalytic activity toward OER, while Fe-, Co-, Cu-, Ru-, Rh-, Ag-, and Pt-doped α-borophene sheets can exhibit high catalytic activity toward HER. The most important aspect is that α-borophene can suppress the aggregation of Fe, Co, Ni, Cu, and Pd atoms toward clusters formation. Through rational selection, bimetal-doped α-borophene can exhibit excellent bifunctional catalysis toward OER and HER.