Work

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

Year: 2025

Type: article

Abstract: High Resolution Image Download MS PowerPoint Slide The electrocatalytic CO 2 reduction reaction (CO 2 RR) 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 CO 2 RR performance of a class of MBene, TM 2 B 3 (TM = V, Cr, Fe, Co), monolayers. These materials effectively activated CO 2 due to the significant charge transfer from TM 2 B 3 to *CO 2 . Among them, Cr 2 B 3 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 CO 2 to CH 4 . Furthermore, the Gibbs free energies of various CO 2 RR intermediates show a strong correlation with the *CO adsorption energy, highlighting its pivotal role as a descriptor for predicting the CO 2 RR activity in these catalysts.

Source: ACS Omega

DOI: 10.1021/acsomega.5c05206