Electrocatalytic CO2 Reduction Mechanisms on Two-Dimensional TM2B3 (TM = V, Cr, Fe, Co) Catalysts: A Density Functional Theory Investigation

W4414356924 · 수집 2026-10-04 18:16:39

T10030 Electrocatalysts for Energy Conversion

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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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Electrocatalytic CO<sub>2</sub> Reduction Mechanisms on Two-Dimensional TM<sub>2</sub>B<sub>3</sub> (TM = V, Cr, Fe, Co) Catalysts: A Density Functional Theory Investigation

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