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Updated: May 20, 2025

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Theoretical Screening of the Synergetic Effect of Dual-Metal-Atom Catalysts for Bifunctional Oxygen-Involved
Feng Tan1,2,3,4,5, Shuaikun Liu3, Lihong Yang3
1State-Local Joint Engineering Laboratory of Precious Metal Catalytic Technology and Application, Kunming Sino-Platinum Metals Catalyst Co. Ltd., Kunming, 650101, China.
Abstract:
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.
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