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

Based on ab initio calculations, we examine the incorporation of Li atoms in the MoS2/graphene interface. We find that the intercalated Li atoms are energetically more stable than Li atoms adsorbed on the MoS2 surface. The intercalated atoms interact with both graphene sheet and MoS2 layer, increasing the Li binding energies. However, the equilibrium geometries are ruled by the MoS2 layer, where the intercalated Li atoms lie on the top (LiT) and hollow (LiH) sites of the MoS2 layer. We calculate the Li diffusion barriers, along the LiT → LiH diffusion path, where we find similar energy barriers compared with that obtained for Li adatoms on the MoS2 surface. Our results allow us to infer that the Li storage capacity increases at MoS2/G interfaces, in comparison with Li adatoms on the MoS2 surface-however, with no reduction on the mobility of the intercalated Li atoms. Those properties are interesting/useful to the development of Li batteries based on MoS2.