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Updated: Jan 16, 2026
Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Electrocatalytic CO2 Reduction Mechanisms on Two-Dimensional TM2B3 (TM = V, Cr, Fe, Co) Catalysts: A Density
Qiyuan Peng1, Anjie Chen1, Peng Zhou1
1College of Physics Science and Technology, Yangzhou University, Yangzhou 225002, China.
Abstract:
The electrocatalytic CO2 reduction reaction (CO2RR) can create value-added chemicals and offer a dual solution for addressing climate change and energy crises. MBenes, a class of two-dimensional transition metal borides, exhibit promising potential in catalysis due to their unique electronic properties and uniformly exposed metal sites. Here, we theoretically evaluated the CO2RR performance of a class of MBene, TM2B3 (TM = V, Cr, Fe, Co), monolayers. These materials effectively activated CO2 due to the significant charge transfer from TM2B3 to *CO2. Among them, Cr2B3 exhibits superior catalytic selectivity due to its ability to suppress the competing hydrogen evolution reaction (HER) and its low limiting potential (U L = -0.31 V) in the process of the conversion of CO2 to CH4. Furthermore, the Gibbs free energies of various CO2RR intermediates show a strong correlation with the *CO adsorption energy, highlighting its pivotal role as a descriptor for predicting the CO2RR activity in these catalysts.
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