Journal
APPLIED PHYSICS LETTERS
Volume 101, Issue 10, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4751249
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- higher education commission of Pakistan
- Wenner-Gren Foundation
- FORMAS
- SWECO
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Strain effects on the stability, electronic structure, and hydrogen storage capacity of lithium-doped graphane have been investigated by state-of-the-art first principles density functional theory. Molecular dynamics simulations have confirmed the stability of Li on graphane sheet when it is subject to 10% of tensile strain. Under biaxial asymmetric strain, the binding energy of Li of graphane (CH) sheet increases by 52% with respect to its bulk's cohesive energy. With 25% doping concentration of Li on CH sheet, the gravimetric density of hydrogen storage is found to reach up to 12.12wt. %. The adsorption energies of H-2 are found to be within the range of practical H-2 storage applications. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4751249]
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