To understand the effect of point defects on the Li adsorption on graphene, the adsorption and diffusion of lithium on graphene with divacancy and Stone-Wales defect was studied by using first-principles calculations. The results showed that, in the presence of a divacancy, Li adatoms energetically preferred the hollow site above the center of an octagonal ring rather than the top sites of carbon atoms next to a vacancy site. In the case of Stone-Wales defect, Li atom was energetically favorable to be adsorbed on the top site of carbon atom in a pentagonal ring shared with two hexagonal rings, and such adsorption results in a bucking of graphene sheet. For divacancy and Stone-Wales defects in graphene, their interactions with a Li adatom were attractive, suggesting that the presence of point defects would enhance the Li adsorption on graphene. The difference charge density and the Bader charge analysis both showed that there was a significant charge transfer from Li adatom to it nearest neighbor carbon atoms.

First-Principles Study of Lithium Adsorption and Diffusion on Graphene with Point Defects. Zhou, L.J., Hou, Z.F., Wu, L.M.: Journal of Physical Chemistry C, 2012, 116[41], 21780-7