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Updated: Nov 2, 2025
Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
The role of supported dual-atom on graphitic carbon nitride for selective and efficient CO2electrochemical reduction
Shuang Zhu1,2, Kaiwei Wan1,2, Hui Wang1,2
1Laboratory of Theoretical and Computational Nanoscience, CAS Center for Excellence in Nanoscience, National Center for Nanoscience and Technology, Chinese Academy of Sciences, Beijing 100190, People's Republic of China.
Abstract:
The electrochemical reduction of CO2into value-added fuels and chemicals using single atom (SACs) or dual-atom catalysts (DACs) has been extensively studied, but the reaction mechanism and design rules are still unclear. Here, we studied the role of dual-metal atoms on graphite carbon nitride (M1M2@g-CN, M1M2 = CuCu, FeFe, RuRu, RuCu, RuFe, CuFe) for selective and efficient CO2electrochemical reduction based on density functional theory. Our results show that CO2RR on RuRu@g-CN catalyst prefers the *COOH pathway, while for CuCu@g-CN, FeFe@g-CN, RuCu@g-CN, RuFe@g-CN, CuFe@g-CN catalysts, the *OCHO pathway is more suitable. Among all the DACs combinations, we found that RuCu@g-CN and RuFe@g-CN are the most promising electrocatalysts for CO2RR with a lower limiting potential, which is attributed to the synergistic effect of different O- and C-affinity of the heterocenters in DACs. The selectivity of RuCu@g-CN and RuFe@g-CN to the production of CH4is better than that of H2evolution. In addition, we also found that the adsorption free energy of intermediate on heteroatomic DACs can be predicted by those on homoatomic DACs, which can be used to further predict the limiting potential.
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