Polylithiated (OLi2) functionalized graphane as a potential hydrogen storage material

Hydrogen storage capacity, stability, bonding mechanism, and the electronic structure of polylithiated molecules (OLi₂) functionalized graphane (CH) has been studied by means of first principle DFT. Molecular dynamics have confirmed the stability, while Bader charge analysis describes the bonding mechanism of OLi₂ with CH. The binding energy of OLi₂ on CH sheet has been found to be large enough to ensure its uniform distribution without any clustering. It has been found that each OLi₂ unit can adsorb up to six H₂ molecules resulting into a storage capacity of 12.90 wt. % with adsorption energies within the range of practical H₂ storage application.