Publication date: 15th December 2025
Electronic Structure Engineering of Co3O4 via p-block d10 Metal Doping for Enhanced OER Activity and Stability Developing efficient and stable catalysts for the Oxygen Evolution Reaction (OER) is hindered by the trade-off between catalytic activity and structural integrity. This study employs Density Functional Theory (DFT) to investigate the effects of d10 metal dopants (Zn, Ge, In, and Sb) on Co3O4. Bader charge analysis reveals that p-block dopants, particularly Sb, induce electron accumulation at octahedral Oh Co sites, whereas d-block Zn leads to electron depletion. This electron-rich state facilitates π back-donation to OER intermediates, stabilizing the π-accepting *O species and significantly lowering the potential-determining step (OH → O) barrier from +1.05 eV (pristine) to +0.41 eV (Sb-doped). Beyond activity, p-block doping markedly enhances structural stability by elevating Co-O antibonding σ states. The increased electronic repulsion strengthens octahedral splitting, pushing σ states above the Fermi level and suppressing electron occupancy in antibonding orbitals. This mechanism increases the energy barrier for Co dissolution, effectively mitigating overoxidation under anodic conditions. Our findings demonstrate that p-block d10 doping, especially with Sb, provides a dual-functional strategy to simultaneously optimize OER kinetics and durability, offering a robust design principle for high-performance transition metal oxide electrocatalysts.
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