A density functional theory study on transition metals loaded on antimonene as effective electrocatalysts for oxygen...

Developing high-efficiency bifunctional electrocatalysts for both oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) is an essential prerequisite for energy conversion and storage technologies. This work systematically investigates the potential of a series of transition metals (TM = Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Re, Os, Ir, Pt, Au) loaded on two different sites of antimonene (I/II-TM-Sb) as ORR/OER bifunctional electrocatalysts by density functional theory (DFT) methods. For ORR, the calculation results show that I-Ag-Sb, II-Pt-Sb and II-Pd-Sb have the best ORR activity, and their overpotential values are 0.41, 0.43 and 0.42 V, respectively. For OER, the overpotential value of I-Pd-Sb is 0.38 V, which has the optimal OER performance. Notably, the potential gap value of I-Pd-Sb is 0.92 V, showing unexceptionable bifunctional catalytic activity. Finally, the electronic structure analysis also effectively proved that the adsorption behavior of the intermediate would affect its catalytic activity. This study provides important theoretical direction for Sb single-atom catalysts as bifunctional electrocatalysts.