Strain induced lithium functionalized graphane as a high capacity hydrogen storage material

T. Hussain, A. De Sarkar, R. Ahuja

Research output: Contribution to journalArticlepeer-review

73 Citations (Scopus)

Abstract

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 12.12 wt.%. The adsorption energies of H 2 are found to be within the range of practical H 2 storage applications. © 2012 American Institute of Physics.
Original languageEnglish
JournalApplied Physics Letters
Volume101
Issue number10
DOIs
Publication statusPublished - 3 Sept 2012

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