Theoretical Screening of the Synergetic Effect of Dual‐Metal‐Atom Catalysts for Bifunctional Oxygen‐Involved Reduction and Evolution Reactions

The metal catalysts are widely practiced in zinc-air batteries. However, the sluggish kinetics of oxygen-involved reduction and evolution reactions (ORR/OER) hinder energy efficiency improvement. In order to explore high-efficiency, durable, and cheap bifunctional oxygen catalysts, a series of bimetallic atomic catalysts by anchoring M₁M₂N₈ (M₁, M₂ = Mn, Fe, Co, Ni, Cu and Zn) in graphene are constructed through density functional theory calculations. Among the studied catalysts, CoCoN₈, CoCuN₈, CoNiN₈, CoN₄ are the most promising ORR/OER bifunctional catalysts with the overpotential of 0.22/0.29, 0.27/0.24, 0.31/0.32, and 0.44/0.32 V. Moreover, CoCuN₈, CoCoN₈, and CoNiN₈ are located on the top of both ORR and OER volcano plot, suggesting outstanding ORR and OER bifunctional catalyst activity. In summary, the synergetic effect of two transition metal atoms can adjust local electron structure and the location of d-band-center and then, tune adsorption capacity.