Density functional theory prediction for diffusion of lithium on boron-doped graphene surface

► We studied the electronic structure of boron-doped graphene, and analyzed the potential barrier of lithium diffusion on the different number of boron-doped graphene in this article. ► The investigation shows that graphene has changed from semimetal to semiconductor with the increasing number of doped boron atoms. ► Graphene became an electron-deficient system and is conducive to lithium-ion adsorption. ► The potential barrier for lithium diffusion on boron-doped graphene is higher than that of intrinsic graphene.