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.
@article{arxiv.1207.5228,
title = {Strain induced lithium functionalized graphane as a high capacity hydrogen storage material},
author = {Tanveer Hussain and Abir De Sarkar and Rajeev Ahuja},
journal= {arXiv preprint arXiv:1207.5228},
year = {2015}
}