First-Principles Study of Metallic Tase2 Monolayer as a Promising Anode Material for Metal-Ion Batteries

The energy density and rate performance of metal-ion batteries are all closely related to the electrode material. Thus, developing new-type electrode material is important to improve the performance of metal-ion batteries. Herein, the electrochemical properties of metallic TaSe2 monolayer as the anode material for metal-ion batteries are systematically investigated using the first-principles calculations. The stabilities of 2H-phase and 1T-phase TaSe2 monolayer are compared. Metallic TaSe2 monolayer maintains outstanding electrical conductivity with and without adsorbing the metal ions. The low diffusion energy barriers of Li, K, and Mg on TaSe2 monolayer are 0.188, 0.031, and 0.405 eV, respectively, which indicates the fast charging and discharging rates. Noteworthy, TaSe2 monolayer shows high theoretical storage capacity (474.61 and 949.21 mAh/g) and moderate working voltage for Li-ion and Mg-ion batteries, respectively. The results suggest that TaSe2 monolayer has the potential as the anode material for Li-ion and Mg-ion batteries.