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.

Fabricating single-atom catalysts (SACs) with high catalytic activity as well as great stability is a big challenge. Herein, we propose a precise synthesis strategy to stabilize single atomic ruthenium through regulating vanadium defects of nickel vanadium layered double hydroxides (NiV-LDH) ultrathin nanoribbons support. Correspondingly, the isolated atomically Ru doped NiV-LDH ultrathin nanoribbons (NiVRu-R) were successfully fabricated with a super-high Ru load of 12.8 wt.%. X-ray absorption spectrum (XAS) characterization further confirmed atomic dispersion of Ru. As catalysts for electrocatalytic hydrogen evolution reaction (HER) in alkaline media, the NiVRu-R demonstrated superior catalytic properties to the commercial Pt/C. Moreover, it maintained exceptional stability even after 5,000 cyclic voltammetry cycles. In-situ XAS and density functional theory (DFT) calculations prove that the Ru atomic sites are stabilized on supports through forming the Ru–O–V structure, which also help promote the catalytic properties through reducing the energy barrier on atomic Ru catalytic sites.

Developing highly efficient oxygen evolution reaction (OER) catalyst for the acidic corrosive operating conditions is a challenging task. Herein, we report the synthesis of uniform RuO₂ clusters with ~ 2 nm in size via electrochemical leaching of Sr from SrRuO₃ ceramic in acid. The RuO₂ clusters exhibit ultrahigh OER activity with overpotential of ~ 160 mV at 10 mA·cm_geo⁻² in 1.0 M HClO₄ solution for 30-h testing. The extended X-ray absorption fine structure measurement reveals enlarged Jahn-Teller distortion of Ru-O octahedra in the RuO₂ clusters compared to its bulk counterpart. Density function theory calculations show that the enhanced Jahn-Teller distortion can improve the intrinsic OER activity of RuO₂.