A first-principles study of lithium-decorated hybrid boron nitride and graphene domains for hydrogen storage

First-principles calculations are performed to investigate the adsorption of hydrogen onto Li-decorated hybrid boron nitride and graphene domains of (BN)(x)C1-x complexes with x = 1, 0.25, 0.5, 0.75, 0, and B0.125C0.875. The most stable adsorption sites for the nth hydrogen molecule in the lithium-decorated (BN)(x)C1-x complexes are systematically discussed. The most stable adsorption sites were affected by the charge localization, and the hydrogen molecules were favorably located above the C-C bonds beside the Li atom. The results show that the nitrogen atoms in the substrate planes could increase the hybridization between the 2p orbitals of Li and the orbitals of H-2. The results revealed that the (BN)(x)C1-x complexes not only have good thermal stability but they also exhibit a high hydrogen storage of 8.7% because of their dehydrogenation ability. (C) 2014 AIP Publishing LLC.