Theoretical Investigation of V3C2 MXene as Prospective High-Capacity Anode Material for Metal-Ion (Li, Na, K, and Ca) Batteries

Two-dimensional (2D) transition-metal carbides (MXenes) as electrode materials have attracted much attention because of their excellent energy storage properties and electrical conductivity. In this work, we study the properties of the V3C2 MXene anode for metal-ion (Li, Na, K, and Ca) batteries by means of density functional theory computations. Based on our calculated results, V3C2 exhibits excellent properties such as structural stability, good electrical conductivity, fast charge–discharge rates, and high theoretical storage capacity. In particular, owing to its low diffusion barrier (0.04 eV for Li, 0.02 eV for Na, 0.01 eV for K, and 0.04 eV for Ca) and high storage capacity (606.42 mA h g–1 for both Li and Na, 269.86 mA h g–1 for K, and 539.71 mA h g–1 for Ca), V3C2 monolayers are predicted to be promising anode materials especially for lithium-ion batteries and sodium-ion batteries. Our work provides a new avenue for the design of novel 2D materials for energy applications.