First-principles studies on doped graphene as anode materials in lithium-ion batteries

Using density functional theory computations, we investigated Li adsorption, diffusion, and desorption in pristine, B- or N-doped graphene. Compared with pristine graphene, B-doping significantly enhances Li adsorption, whereas Li adsorption is slightly weakened on N-doped graphene, which should be attributed to the different electronic structures due to doping. Li diffusion on various graphene systems was also computed through nudged elastic band method, and the results revealed that Li diffusion on N-doped graphene is faster than on pristine and B-doped graphene. Moreover, for Li desorption from the graphene substrate, N-doped graphene showed the lowest desorption barrier. Our results are in agreement with recent experimental reports and also demonstrate that N-doped graphene is a promising anode material with high-rate charge/discharge ability for Li-ion batteries.