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 de...

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Bibliographic Details
Published in:Journal of applied physics 2014-09, Vol.116 (11)
Main Authors: Ye, Xiao-Juan, Liu, Chun-Sheng, Zhong, Wei, Zeng, Zhi, Du, You-Wei
Format: Article
Language:English
Subjects:
ADSORPTION
AMBIENT TEMPERATURE
Applied physics
CHARGE DISTRIBUTION
COATINGS
Crystals
DENSITY FUNCTIONAL METHOD
Density functional theory
DESORPTION
ENERGY LEVELS
Energy storage
EV RANGE
GRAPHENE
HYDROGEN
HYDROGEN STORAGE
Hydrogen storage materials
LAYERS
LITHIUM
NANOSCIENCE AND NANOTECHNOLOGY
NANOSTRUCTURES
POLARIZATION
Room temperature
Storage capacity
SURFACES
TEMPERATURE RANGE 0273-0400 K
VAN DER WAALS FORCES
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Summary: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.
ISSN:0021-8979
1089-7550
DOI:10.1063/1.4895778