Performance of WS ₂ monolayers as a new family of anode materials for metal-ion (mg, Al and ca) batteries

We employed first-principle calculations to explore the possibility of using two-dimensional WS ₂ monolayer, as an anode material for Mg, Ca and Al ion batteries. In this study, we systematically investigated Mg, Ca and Al atoms intercalation and diffusion on the WS ₂ monolayer. The results show that all the studied metal atoms can be adsorbed on WS ₂ monolayer and the calculated density of states display metallic character for M@WS ₂ systems, which ensures good electronic conduction for using as battery electrodes. Study of the selected metals mobility indicates the low/moderate migration barriers on WS ₂ , which confirm excellent cycling performance when acting as the battery electrode. In addition, Mg, Ca and Al are predicted to produce a voltage about 1.50, 1.63 and 3.13 V respectively and maximum capacity about 360.78, 326.09 and 531.58 mA h g ⁻¹ , respectively. Our results suggest that WS ₂ monolayer can be employed as a promising anode material for the Mg, Ca and Al ion batteries with high power density and fast charge rates.