第一原理計算によるボラン分子を付加したカーボンナノ構造体の水素貯蔵能評価

抄録

The study on the hydrogen storage capability of large diameter SWCNT(10, 10), graphene and C₆₀ functionalized with borane in shown. The SWCNT (10, 10) -BH₃ is able to adsorb 6.12wt.% of hydrogen with optimum binding energy. While, both graphene and C6o functionalized with borane are found not to be suitable for hydrogen storage materials. The planar structure of graphene is not conducive for the functionalization with borane and hydrogen storage. While, the interaction between BH₃ and C₆₀ is such that the borane molecule is dissociatively absorbed. But, the interaction with hydrogen molecules is found to be repulsive and hence C₆₀-BH₃ is not eligible for hydrogen storage. The interaction between BHs and the carbon nanostructures strongly depends on the curvature of C-C bonds in these systems.