Exploring the Li Intercalation Process in the Functionalized Mo₂V₂C₃T₂ (T = O, F, Cl, OH) MXene—Insight from First-Principles Calculations

MXenes are excellent candidates to be employed as anode in Li-ion batteries due to their electrochemical properties, high electrical conductivity, and low energy barriers for ion diffusion. Recent studies have demonstrated that bi-metallic MXenes, like Ti₂Ta₂C₃, exhibit superior electrochemical performance compared to their monometallic counterparts, offering potential for extended lifespan in energy storage systems. In this work, we investigated the role of the surface functionalization in the Li intercalation process, for this porpouse, we considered the presence of O, F, Cl and OH functional groups onto the surface. Besides, we investigated the activation energy to diffuse the Li ions onto the surface and the theoretical gravimetric capacity. Our findings indicate that the oxidized phase of Mo₂V₂C₃ performs exceptionally well as an anode in batteries, providing higher gravimetric capacity with Li-ion integration. These insights highlight the promise of bi-metallic MXenes in advancing cycling stability and energy efficiency in next-generation energy storage devices.