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

Abstract

Hydrogen storage capacity, stability, bonding mechanism and the electronic structure of polylithiated molecules (OLi 2 ) functionalized graphane (CH) has been studied by means of first principle density functional theory (DFT). Molecular dynamics (MD) have confirmed the stability, while Bader charge analysis describe the bonding mechanism of OLi 2 with CH. The binding energy of OLi 2 on CH sheet has been found to be large enough to ensure its uniform distribution without any clustering. It has been found that each OLi 2 unit can adsorb up to six H 2 molecules resulting into a storage capacity of 12.90 wt% with adsorption energies within the range of practical H 2 storage application.

Graphene’s cousin: the present and future of graphane

“…Nechaev [ 103 ] said that the high-density hydrogen carrier intercalation in graphane-like nanostructures can be used in fuel cell-powered vehicles. Hussian et al [ 104 , 105 ] used polylithiated (OLi 2 ) functionalized graphane as a potential hydrogen storage material, the storage capacity to achieve 12.9 wt.%.…”

Functionalized carbon nitride (g-CN) monolayer as a promising energy storage material: A density functional theory study

“…This is similar to previous findings where polylithated molecules were also adsorbed on either side of a 2D monolayer with strong adsorption energies and well dispersed distribution. [27][28][29][30] Interactions between pure CN and polylithiated molecules can be elucidated by the analysis of orbital-resolved density of states (PDOS) as depicted in Fig. 3.…”

Nanostructured materials for solid-state hydrogen storage: A review of the achievement of COST Action MP1103

“…The OLi 2 functionalization has been envisaged in case of hydrogenated graphene or graphane as well, where it shows 12.90 wt% of hydrogen storage capacity with each Li can hold up to three H 2 molecules at an instant. The polar nature of CeO and LieO bonds are predicted from Bader charge analysis in the case of graphane and it is worth to mention here that OLi 2 are replacing the two hydrogen atoms of graphane [193,194] in order to avoid the cluster formation that can effect the reversibility of the hydrogen storage and release by the solid state matrix.…”