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Title: 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){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.
Authors:
 [1] ;  [2] ;  [1] ; ;  [3] ;  [4]
  1. College of Science, Beijing University of Chemical Technology, Beijing 100029 (China)
  2. (China)
  3. Beijing Computational Science Research Center, Beijing 100084 (China)
  4. Departments of Chemical and Petroleum Engineering, University of Pittsburgh, Pittsburgh, Pennsylvania 15261 (United States)
Publication Date:
OSTI Identifier:
22419841
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 8; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ADSORPTION; ATOMS; BORON NITRIDES; COMPLEXES; DEHYDROGENATION; GRAPHENE; HYBRIDIZATION; HYDROGEN; HYDROGEN STORAGE; LITHIUM; MOLECULES; NITROGEN; STABILITY; SUBSTRATES