We have primarily investigated the adsorption of Li atom on H-MoS 2 , although using the same protocol we have extended the study to Na adsorption on H-MoS 2 and Li adsorption on H-WSe2 and H-WS2. We investigated the three locations for Li adsorption on H-MoS 2 namely a hollow site (labeled as H), on top of the transition metal M (labeled as TM), and on top of the dichalcogenide X (labeled as TX) as shown in Fig. . Our calculations revealed that irrespective of the system size and Li concentration, the Li atom prefers to be adsorbed on the TM site. Similar results were obtained for the Na adsorption and Li adsorption on WSe2 and WS2.