| Popis: |
First-principles calculations are performed to investigate the adsorption of hydrogen onto Lidecorated hybrid boron nitride and graphene domains of (BN) x C 1−x complexes with x = 1, 0.25, 0.5, 0.75, 0, and B 0.125 C 0.875 . The most stable adsorption sites for the nth hydrogen molecule in the lithium-decorated (BN) x C 1−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 .T he results revealed that the (BN) x C 1−x complexes not only have good thermal stability but they also exhibit a high hydrogen storage of 8.7% because of their dehydrogenation ability. © 2014 AIP Publishing LLC .[ http://dx.doi.org/10.1063/1.4893177] |
