A novel two-dimensional whorled TiB4 as a high-performance anode material for Li-ion and Na-ion batteries

Abstract

The search for high storage capacity anode materials has been an important topic in the field of ion batteries. With the gradual development of two-dimensional (2D) materials, their potential as high-performance electrode materials have been demonstrated. Here, using first principles calculations, we investigate the feasibility of novel 2D TiB4 as an ideal anode material for Li/Na ion batteries. Our results indicate that Li/Na ions can be chemically and stably adsorbed on the surface of 2D TiB4. It is noteworthy that the Li capacity of 2D TiB4 is up to 2353.2 mA h g−1 and the Na capacity up to 1764.9 mA h g−1 with a guaranteed low diffusion barrier (0.24 eV for Li; 0.09 eV for Na). Therefore, our calculations show that TiB4 monolayer is an excellent anode material with great potential for ultra-high energy storage devices.