Based on first-principles plane wave calculations, it was shown that boron-substituted graphene with Li metal atom adsorption could be used as a high-capacity hydrogen storage material. Boron substitution in graphene increased Li and Ni metal adsorption energy, which was much larger than that in pure graphene. The diffusion characteristics of metal atoms were also investigated. The diffusion energy barrier of Ni metal was stronger than that of Li metal, but the cohesive energy of Ni bulk was much larger. Then, the large-scale metal adsorption behavior on boron-substituted graphene was calculated by the molecular dynamics (MD) method. Moreover, hydrogen adsorption behavior on Li metal atoms was investigated. It was found that Li and Ni adatoms dispersed on the double side of graphene could absorb up to eight hydrogen molecules corresponding to 13.2 and 7.9% hydrogen storage capacities, respectively.

Adsorption and Diffusion of Li and Ni on Graphene with Boron Substitution for Hydrogen Storage: ab initio Method. Park, H.L., Yoo, D.S., Chung, Y.C.: Japanese Journal of Applied Physics, 2011, 50[6,2], 06GJ02