Surface chemistry-driven CO<sub>2</sub> activation and conversion on V<sub>2</sub>C MXenes.

Abstract

In the present work, we have investigated V₂C MXene, belonging to the M₂X family of the MXenes, which has a higher specific surface area when compared to the Ti₂C MXene. We employed density functional theory (DFT) to investigate the structural and electronic properties of V₂CT₂ (T= -O, -Cl, -F, -S, and -OH), followed by a detailed investigation of CO₂ molecule activation studies. Pristine V₂C and OH-terminated V₂C showed high adsorption energies of -2.0 and - 3.0 eV, respectively, and Bader charge transfer of -1.69 and - 1.81 e^-, respectively. Our calculations indicate that V₂C MXene activates the CO₂ molecule through chemisorption, resulting in a strong interaction. The OH-terminated V₂C MXene not only activates the CO₂ but simultaneously converts it into *COOH, a crucial intermediate in CO₂RR. Our findings indicate that functionalization plays a significant role in enhancing the properties of MXenes. Overall, our study presents an insight into MXenes as a promising material for CO₂ capture and conversion and related electrochemical applications.