Figure 2
Different high symmetry binding sites considered for Li adsorption are shown in (a) 2H-MoS2/2H-NbS2, (b) 1T-MoS2/2H-NbS2, and (c) 1T-MoS2/1T-NbS2 heterostructures. Purple, green, yellow, and orange spheres denote Mo, Nb, S and Li atoms respectively. (d) Electron localization function (ELF) projected on the [100] plane of lithiated 2H-MoS2/2H-NbS2. A positive value implies that the atom lost electrons, while a negative value indicates that the atom has gained electrons. The dotted line, corresponding to the charge on Mo-atom in lithiated 2H-MoS2/2H-NbS2, is added to compare the electronic charge on Mo-atom.
