Effect of the functional groups on the electrochemical properties of the Mo2V2C3Tx MXene as anode in metal ion batteries

Raúl Santoy-Flores, Jair Domínguez-Godínez, D.M. Hoat, Jonathan Guerrero-Sánchez, María G. Moreno-Armenta, Rodrigo Ponce-Pérez, Effect of the functional groups on the electrochemical properties of the Mo2V2C3Tx MXene as anode in metal ion batteries, Journal of Physics and Chemistry of Solids, Volume 208, Part 2, January 2026, 113225
Web link: https://doi.org/10.1016/j.jpcs.2025.113225
Abstract: In this work, we investigate the structural stability, ion mobility, and charge storage mechanisms of the double transition metal Mo2V2C3Tx MXenes using DFT calculations. The ion intercalation mechanism was explored, and the role of O, F, Cl, Br, and OH functional groups on the Mo2V2C3Tx anode for Li, Na, K, Mg, and Ca batteries was inspected. Electrochemical performance was evaluated using the theoretical open-circuit voltage (OCV) method, which determined the gravimetric capacity of each terminated Mo2V2C3Tx for each ion. Notably, the O-terminated material demonstrates the highest gravimetric capacity of 222.1 mAh/g. In contrast, an unexpected outcome was achieved by the Br-terminated Mo2V2C3Tx, which exhibits an elevated gravimetric capacity of 165.4 mAh/g for Ca-based batteries, thereby enhancing the Ca diffusion. Additionally, Mo2V2C3O2 as an anode for Li- and Na-batteries, exhibits a gravimetric capacity of 148.1 mAh/g and displays good electrochemical behavior. Finally, the Mo2V2C3Cl2 exhibits promising electrochemical behavior, and the energy barriers for alkali ions are comparable to the –O, -Br, and -Cl terminated Mo2V2C3Tx. Our findings suggest that Mo2V2C3Tx is a promising anode for alkali-ion batteries.