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

摘要

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.