Abstract
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 B36N36 cage and the effects of endohedral metal atoms on hydrogen storage in the B36N36. The calculations showed that the chemisorption energies of the H on the B36N36 cage shell can be modified by the charged endohedral metal atom in the B36N36 cage, due to the electrostatic interaction and polarization of the cage electrons. Endohedral metal atoms also exert influences on H2 molecules residing inside the B36N36 cage. For Ti@B36N36, 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.
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