Abstract
Density functional theory was employed to investigate the interaction of an ammonia borane (AB) molecule with the surface of a zigzag boron nitride nano- tube (BNNT). It was found that AB can be either weakly adsorbed on the surface of the nanotube via its hydrogen atoms or strongly react with the tube surface along with dehydrogenation of AB and chemical functionalization (CF) of the nanotube. Interaction energies for physisorption and CF were found to be about -11.7 and -62.7 kJ/mol, respectively. It was concluded that BNNTs are solid state hydrogen storage materials in the presence of AB.
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