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Title: Metalized T graphene: A reversible hydrogen storage material at room temperature

Lithium (Li)-decorated graphene is a promising hydrogen storage medium due to its high capacity. However, homogeneous mono-layer coating graphene with lithium atoms is metastable and the lithium atoms would cluster on the surface, resulting in the poor reversibility. Using van der Waals-corrected density functional theory, we demonstrated that lithium atoms can be homogeneously dispersed on T graphene due to a nonuniform charge distribution in T graphene and strong hybridizations between the C-2p and Li-2p orbitals. Thus, Li atoms are not likely to form clusters, indicating a good reversible hydrogen storage. Both the polarization mechanism and the orbital hybridizations contribute to the adsorption of hydrogen molecules (storage capacity of 7.7 wt. %) with an optimal adsorption energy of 0.19 eV/H₂. The adsorption/desorption of H₂ at ambient temperature and pressure is also discussed. Our results can serve as a guide in the design of new hydrogen storage materials based on non-hexagonal graphenes.
Authors:
; ;  [1] ;  [2] ;  [3]
  1. Nanjing National Laboratory of Microstructures, Nanjing University, Nanjing 210093 (China)
  2. Key Laboratory of Radio Frequency and Micro-Nano Electronics of Jiangsu Province, Nanjing University of Posts and Telecommunications, Nanjing 210023 (China)
  3. Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China)
Publication Date:
OSTI Identifier:
22306013
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 11; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; ADSORPTION; AMBIENT TEMPERATURE; CHARGE DISTRIBUTION; COATINGS; DENSITY FUNCTIONAL METHOD; DESORPTION; ENERGY LEVELS; EV RANGE; GRAPHENE; HYDROGEN; HYDROGEN STORAGE; LAYERS; LITHIUM; NANOSTRUCTURES; POLARIZATION; SURFACES; TEMPERATURE RANGE 0273-0400 K; VAN DER WAALS FORCES