A TiSe monolayer as a superior anode for applications of Li/Na/K-ion batteries

Abstract

Using density functional theory (DFT), we investigated the energy-storage capabilities of a two-dimensional TiSe monolayer for applications of the anode material of Li/Na/K-ion batteries. The TiSe monolayer showed high thermodynamic stability at 800 K according to ab initio molecular dynamics (AIMD) simulation. The ion-diffusion barrier was estimated to be 0.29/0.36/0.33 eV for Li/Na/K, respectively, indicating the high-rate capacity of this material. The theoretical specific capacity was 422.63 mA h g⁻¹ for Li/Na/K, with an energy density of 1000.19, 802.30, and 802.41 mW h g⁻¹, respectively. Fully charged TiSe was mechanically stable according to the calculated elastic constants. Our results show that the TiSe monolayer could be used as an excellent anode material for Li/Na/K-ion batteries.