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)C(1-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...

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Bibliographic Details
Published in:The Journal of chemical physics 2014-08, Vol.141 (8), p.084711-084711
Main Authors: Hu, Zi-Yu, Shao, Xiaohong, Wang, Da, Liu, Li-Min, Johnson, J Karl
Format: Article
Language:English
Subjects:
ADSORPTION
ATOMS
Boron nitride
BORON NITRIDES
COMPLEXES
Decoration
DEHYDROGENATION
Domains
First principles
GRAPHENE
HYBRIDIZATION
HYDROGEN
HYDROGEN STORAGE
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
LITHIUM
MOLECULES
NITROGEN
Nitrogen atoms
Orbitals
Physics
STABILITY
SUBSTRATES
Thermal stability
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Summary:First-principles calculations are performed to investigate the adsorption of hydrogen onto Li-decorated hybrid boron nitride and graphene domains of (BN)(x)C(1-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)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 H2. The 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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4893177