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

TL;DR

This study uses first-principles calculations to explore polylithiated molecules on graphane for hydrogen storage, showing promising capacity and stability for practical applications.

Contribution

It demonstrates the potential of OLi2 functionalized graphane as an efficient hydrogen storage material with high capacity and stable bonding mechanisms.

Findings

OLi2 binds strongly to graphane without clustering.

Each OLi2 can adsorb up to six H2 molecules.

The material achieves a hydrogen storage capacity of 12.90 wt%.

Abstract

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 density functional theory (DFT). Molecular dynamics (MD) have confirmed the stability, while Bader charge analysis describe 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.