The density functional theory investigation shows that graphene has changed from semimetal to semiconductor with the increasing number of doped boron atoms. Lithium and boron atoms acted as charge contributors and recipients, which attracted to each other. Further investigations show that, the potential barrier for lithium diffusion on boron-doped graphene was higher than that of intrinsic graphene. The potential barrier was up to 0.22 eV when six boron atoms doped  (B6C26), which was the lowest potential barrier in all the doped graphene. The potential barrier was dramatically affected by the surface structure of graphene.

Density Functional Theory Prediction for Diffusion of Lithium on Boron-Doped Graphene Surface. S.Gao, Z.Ren, L.Wan, J.Zheng, P.Guo, Y.Zhou: Applied Surface Science, 2011, 257[17], 7443–6