Ab initio study of lithium-doped graphane for hydrogen storage

Abstract

Based on the first-principle density functional calculations we predict that Li-doped graphane (prehydrogenated graphene) can be a potential candidate for hydrogen storage. The calculated Li-binding energy on graphane is significantly higher than the Li bulk's cohesive energy ruling out any possibility of cluster formations in the Li-doped graphane. Our study shows that even with very low concentration (5.56%) of Li doping, the Li-graphane sheet can achieve a reasonable hydrogen storage capacity of 3.23 wt.%. The van der Waals corrected H2 binding energies fall within the range of 0.12-0.29 eV, suitable for practical H2 storage applications.

Enriching physisorption of H2S and NH3 gases on a graphane sheet by doping with Li adatoms

“…The binding energy is estimated to be -2.3 eV per Li atom. A significant decreasing trend in the binding energies of the Li doped graphane sheet while increasing the Li doping concentration from 50% to 3.12% has already been reported in previous studies 36,37 . At higher doping concentration, the possibility of clustering between the Li adatoms ultimately lowers the binding energies of the Li doped graphane sheet; thus a 3.12 % of Li doping concentration is carefully maintained for this current study.…”

Remarkable Hydrogen Storage on Beryllium Oxide Clusters: First-Principles Calculations

“…9,11 For an efficient and reversible hydrogen storage medium, it is advisable to have hydrogen adsorbed in molecular form with adsorption energy in the range of 0.1 to 0.4 eV/H 2 . [9][10][11]13 A potential storage material of H 2 would have large surface area and low molecular weight. The US Department of Energy (DOE) has set an ultimate goal that the gravimetric density of H 2 should exceed 7.5 wt %.…”

Li states on a C–H vacancy in graphane: a first-principles study

“…Although there is no literature on the Li adatom above the V CH vacancy, a few studies of Li on pristine graphane are available. [33][34][35][36][37] It has been reported that the single Li adatom prefers to bind with the substrate as opposed to the Li clusters, at zero kelvin. [33][34][35][36] The Li adatom introduces mid-gap states within the graphane band gap.…”