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Updated: Jun 26, 2025
Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
DFT Study on Effect of Metal Type and Coordination Environment on CO2 ECR to C1 Products over M-N-C Catalysts
Yu Meng1, Linbin Ying1, Yani Tao1
1Shaanxi Key Laboratory of Low Metamorphic Coal Clean Utilization, School of Chemistry and Chemical Engineering, Yulin University, Yulin 719000, P. R. China.
Abstract:
Electrocatalytic reduction (ECR) of CO2 to chemical products is an important carbon emission reduction method. This work uses DFT to study the stability of N-doped graphene-supported four metal single-atom catalysts (M-N-C) and the effects of the coordination environment and metal centers on the selectivity of CO2 ECR to C1 products. The results show that Fe, Co, Ni, and Cu have good stability. The coordination environment has a significant modulating effect on product selectivity, and the change of the number of ligand nitrogen atoms will affect the size of the potential-limiting step of each product. When the number of nitrogen ligands is the same, the different metal centers of the M-N-C catalyst have a significant effect on the selectivity of different products. In addition, the introduction of nitrogen atom ligands can adjust the electronic structure of the graphene-supported metal center, increase the d-band center of most metals, and improve the reaction activity.
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