Acid-stable antimonate based catalysts for the electrocatalytic oxygen evolution reaction

Acid-stable and highly active catalysts for the electrocatalytic oxygen evolution reaction (OER) are paramount to the advancement of electrochemical technologies for clean energy conversion and utilization. In this work, based on the density functional theory (DFT) calculations, we systematically investigated the MSb2O6 (M = Fe, Co, and Ni) and transition metal (TM) doped MSb2O6 (TM-MSb2O6, TM = Mn, Fe, Co, Ni, Cu, Zn, Ru, Rh, Pd, Ir, and Pt) as potential antimonate-based electrocatalysts for the OER. The stability and OER activity of these considered electrocatalysts were systematically studied under acidic conditions. It was found that Rh-NiSb2O6, Pt-CoSb2O6, Rh-FeSbO4, and Co-NiSb2O6 can serve as efficient and stable OER electrocatalysts, and their OER catalytic activities are better than that of the current state-of-the-art OER catalyst (IrO2). Our findings highlight a family of promising antimonate-based OER electrocatalysts for future experimental verification.