Novel ternary compound transition metal dichalcogenide TiNbS4 as promising anodes materials for Li-ion batteries: A DFT study

Searching for suitable anodes with good performance is a key challenge in the development of rechargeable Li-ion batteries (LIBs). In this paper, the performance of a new two-dimensional transition metal dichalcogenide (TMDs) material TiNbS4 as anode material is systematically studied by density functional theory (DFT). Firstly, the stability of the crystal structure is verified by calculating the phonon spectra, it is also demonstrated that TiNbS4 has good electronic conductivity based on the energy band and electronic density of states, which is important for the anode material of LIBs. Secondly, the adsorption and diffusion behavior of Li on the surface of TiNbS4 is studied, and the theoretical capacity and open-circuit voltage are calculated. It exhibits a high theoretical capacity (990 mA·hg−1) that are much better than the graphite (372 mA·hg−1), and a low average open-circuit voltage (0.63 V). Combining those advanced performance, TiNbS4 monolayer sheets can be used as an ideal anode material.