Effects of endohedral element in B24N24 clusters on hydrogenation studied by molecular orbital calculations

Possibility of hydrogen gas storage in boron nitride (BN) clusters was investigated by molecular orbital calculations. Chemisorption calculation was carried out for B24N24 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 B24N24.