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arXiv · 1207.5228

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

Tanveer Hussain·Abir De Sarkar·Rajeev Ahuja
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Abstract

Strain effects on the stability, electronic structure, and hydrogen storage capacity of lithium-doped graphane (CHLi) have been investigated by stateof-the art first principle density functional theory (DFT). Molecular dynamics MD) 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 H2 are found to be within the range of practical H2 storage applications.

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Tanveer Hussain, Abir De Sarkar, Rajeev Ahuja. 2012-07-22. Strain induced lithium functionalized graphane as a high capacity hydrogen storage material. https://doi.org/10.1063/1.4751249

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