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Updated: May 24, 2025

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Rational Design of Dual-Atom Catalysts for Electrochemical CO2 Reduction to C1 and C2 Products with High Activity and
Zhongze Bai1, Zhuo Zhi2, Xi Zhuo Jiang3
1Department of Mechanical Engineering, University College London, Torrington Place, London WC1E 7JE, U.K.
Abstract:
Carbon dioxide (CO2) electroreduction using renewable energy provides a sustainable solution to mitigate greenhouse effects and achieve carbon neutrality. Developing high-performance electrocatalysts for the CO2 reduction reaction (CO2RR) is key to promoting such a technology. Herein, we systematically explored the CO2RR catalytic activity of 325 dual-metal-site catalysts (DMSCs) through density functional theory (DFT) calculations. Among them, the Sc/Tc DMSC is particularly advantageous for HCOOH, CH4, and CH3CH2OH production, with limiting potentials of -0.45 V, -0.45 V, and -0.46 V, respectively. The Ti/Rh DMSC can selectively convert CO2 to CH3CH2OH at ultralow overpotentials (U L = -0.21 V). HCOOH is the preferred product of the CO2RR on the Mn/Fe site with a U L of -0.30 V. Mn/Fe presents the highest inhibitory effects on the side reaction, the hydrogen evolution reaction (HER), with a U L of -0.66 V. Moreover, electronic analysis was conducted to further explain the enhancement for the CO2RR of explored catalysts at the subatomic level. Our work offers a strategy for screening of high-performance DMSCs and reveals the mechanisms of the CO2RR to target products for selected catalysts, benefiting the further development of CO2RR electrocatalysts.
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