LAUSR

Abstract We employed first-principle calculations to explore the possibility of using two-dimensional WS2 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 WS2 monolayer. The results show that all the studied metal atoms can be adsorbed on WS2 monolayer and the calculated density of states display metallic character for M@WS2 systems, which ensures good electronic conduction for using as battery electrodes. Study of the selected metals mobility indicates the low/moderate migration barriers on WS2, 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 WS2 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.