A first-principles study of lithium-decorated hybrid boron nitride and graphene domains for hydrogen storage
- College of Science, Beijing University of Chemical Technology, Beijing 100029 (China)
- Beijing Computational Science Research Center, Beijing 100084 (China)
- Departments of Chemical and Petroleum Engineering, University of Pittsburgh, Pittsburgh, Pennsylvania 15261 (United States)
First-principles calculations are performed to investigate the adsorption of hydrogen onto Li-decorated hybrid boron nitride and graphene domains of (BN){sub x}C{sub 1−x} complexes with x = 1, 0.25, 0.5, 0.75, 0, and B{sub 0.125}C{sub 0.875}. The most stable adsorption sites for the nth hydrogen molecule in the lithium-decorated (BN){sub x}C{sub 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{sub 2}. The results revealed that the (BN){sub x}C{sub 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.
- OSTI ID:
- 22419841
- Journal Information:
- Journal of Chemical Physics, Vol. 141, Issue 8; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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