Endohedral BN Metallofullerene M@B36N36 Complex As Promising Hydrogen Storage Materials

By using first-principles calculations within the frame of the density functional theory, we have investigated the encapsulation of metal atoms (Li, Na, Be, Mg, and Ti) in a B 36 N 36 cage and the effects of endohedral metal atoms on hydrogen storage in the B 36 N 36 . The calculations showed that the chemisorption energies of the H on the B 36 N 36 cage shell can be modified by the charged endohedral metal atom in the B 36 N 36 cage, due to the electrostatic interaction and polarization of the cage electrons. Endohedral metal atoms also exert influences on H 2 molecules residing inside the B 36 N 36 cage. For Ti@B 36 N 36, we predict a high hydrogen content (8 wt %) structure with a full H coverage on the outer cage shell and with the Kubas complex in the inner cavity.