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Based on ab initio calculations, we examine the incorporation of Li atoms inthe MoS2/graphene interface. We find that the intercalated Li atoms areenergetically more stable than Li atoms adsorbed on the MoS2 surface. Theintercalated atoms interact with both graphene sheet and MoS2 layer, increasingthe Li binding energies. However, the equilibrium geometries are ruled by theMoS2 layer, where the intercalated Li atoms lie on the top (Li_T) and hollow(Li_H) sites of the MoS2 layer. We calculate the Li diffusion barriers, alongthe Li_T -> Li_H diffusion path, where we find similar energy barriers comparedwith that obtained for Li adatoms on the MoS2 surface. Our results allow us toinfer that the Li storage capacity increases at MoS2/G interfaces, incomparison with Li adatoms on the MoS2 surface, however, with no reduction onthe mobility of the intercalated Li atoms. Those properties areinteresting/useful to the development of Li batteries based on MoS2.

Lithium incorporation at the MoS2/graphene interface: an ab initio investigation