Hydrogen Storage in Boron Nitride and Carbon Nanomaterials

Boron nitride (BN) nanomaterials were synthesized from LaB6 and Pd/boron powder, and the hydrogen storage was investigated by differential thermogravimetric analysis, which showed possibility of hydrogen storage of 1–3 wt%. The hydrogen gas storage in BN and carbon (C) clusters was also investigated by molecular orbital calculations, which indicated possible hydrogen storage of 6.5 and 4.9 wt%, respectively. Chemisorption calculation was also carried out for B24N24 cluster with changing endohedral elements in BN cluster to compare the bonding energy at nitrogen and boron, which showed that Li is a suitable element for hydrogenation to the BN cluster. The BN cluster materials would store H2 molecule easier than carbon fullerene materials, and its stability for high temperature would be good. Molecular dynamics calculations showed that a H2 molecule remains stable in a C60 cage at 298 K and 0.1 MPa, and that pressures over 5 MPa are needed to store H2 molecules in the C60 cage.