Surface chemistry–driven CO2 activation and conversion on V2C MXenes
Annu Kajal, Kamal Kumar, Archana Singh Kharb, Abhishek Kumar Mishra
Abstract
In the present work, we have investigated V 2 C MXene, belonging to the M 2 X family of the MXenes, which has a higher specific surface area when compared to the Ti 2 C MXene. We employed density functional theory (DFT) to investigate the structural and electronic properties of V 2 CT 2 (T= -O, -Cl, -F, -S, and -OH), followed by a detailed investigation of CO 2 molecule activation studies. Pristine V 2 C and OH-terminated V 2 C 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 V 2 C MXene activates the CO 2 molecule through chemisorption, resulting in a strong interaction. The OH-terminated V 2 C MXene not only activates the CO 2 but simultaneously converts it into *COOH, a crucial intermediate in CO 2 RR. 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 CO 2 capture and conversion and related electrochemical applications.