Theoretical Screening of the Synergetic Effect of Dual‐Metal Atom Catalysts for Bifunctional ORR/OER

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 (BACs) by anchoring M1M2N8 (M1, M2=Mn, Fe, Co, Ni, Cu and Zn) in graphene were constructed through density functional theory calculations. Among the studied catalyst, CoCoN8, CoCuN8, CoNiN8, CoN4, are the most pormising ORR/OER bifunctional catast with the overpotential of 0.22 V/0.29 V, 0.27 V/0.24 V, 0.31 V/0.32 V and 0.44 V/0.32 V. Moreover, CoCuN8, CoCoN8 and CoNiN8 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.