Hydrogen storage in boron nitride and carbon clusters studied by molecular orbital calculations

Possibility of hydrogen gas storage in carbon (C) and boron nitride (BN) clusters was investigated by molecular orbital calculations. Chemisorption calculation was carried out for C60, B24N24 and B36N36 with changing position of hydrogen atom to compare the bonding energy at carbon, nitrogen and boron, tetragonal and hexagonal rings. Chemisorption calculation of hydrogen for BN clusters showed that hydrogen bondings with nitrogen atoms and tetragonal rings were the most stable. Stability of H2 molecules inside BN and C clusters was also investigated by molecular orbital calculations. C and BN clusters showed possibility of hydrogen storage of 6.5 and 4.9 wt%, respectively.