Abstract
Using first-principles calculations, we investigate the properties of the CoS2 monolayer pentagonal structure as a possible anode material for Li- and Na-ion batteries. The geometrical optimization reveals that the metal atom prefers to be adsorbed on the hollow site, and that the diffusion barrier of Li and Na can be as low as 0.22 eV, which would allow a relatively fast diffusion on the surface. Moreover, our calculations demonstrate that the CoS2 monolayer has a theoretical specific capacity of 653.31 and 326.77 mAh g(-1) for Li and Na, respectively, which in the case of Li is larger than the capacity of other two-dimensional materials used as an anode material. Overall, the CoS2 monolayer in this structure shows excellent electrochemical properties, making it a promising candidate for use as the anode material in metal-ion batteries.