Adsorption and diffusion of lithium on 1T-MoS2 monolayer

Using first-principles calculations, we investigate the Li adsorption and diffusion on the 1T-MoS2 monolayer. Our calculations demonstrate that the binding energy decreases with the increase of the Li concentration, regardless of adsorption on one side or two sides. The binding energy corresponding to the case of Li:Mo = 2:1 is still higher than the cohesive energy of metal Li. The diffusion energy barrier of Li atom is closely related with the Li concentration, larger than that of Li on 1H-MoS2 but comparable to that of LiFePO4. Our calculations suggest that 1T-MoS2 monolayer could be a promising electrode material for lithium ion batteries in terms of lithium storage capacity and diffusion kinetics.