SnS2 nanotubes: a promising candidate for the anode material for lithium ion batteries

Abstract

First-principles calculations were employed to investigate the adsorption and diffusion of lithium atoms (Li) on various SnS₂ nanostructures, i.e., bulk, bilayer, monolayer, nanoribbons and nanotubes. Our results show that on the SnS₂ bulk and bilayer, Li adsorption is more stable than the counterparts of the monolayer, nanoribbons and nanotubes, but the diffusion is unfavorable. Although the SnS₂ monolayer can greatly increase the mobility of Li, its adsorption strength is relatively weak with respect to other nanostructures. When cutting the monolayer into one-dimensional zigzag nanoribbons, the binding energies of Li do not increase, leading to them being excluded as an electrode material for Li-ion batteries. Interestingly, when rolling the monolayer into one-dimensional nanotubes, the adsorption strength is enhanced and the diffusion of Li atoms becomes kinetically favorable. Therefore, SnS₂ nanotubes would be expected to be a very promising anode material in Li-ion batteries.