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

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.

11 pages, 4 figures, 1 table, Phys. Chem. Chem. Phys. (submitted)

References in corpus (11)

• Electric Field Effect in Atomically Thin Carbon Films
• Control of graphene's properties by reversible hydrogenation
• Graphane: a two-dimensional hydrocarbon
• High-capacity hydrogen storage by metallized graphene
• Calcium-Decorated Graphene-Based Nanostructures for Hydrogen Storage
• Hydrogen storage of calcium atoms adsorbed on graphene: First-principles plane wave calculations
• Transition Metal-Ethylene Complexes as High-Capacity Hydrogen Storage Media
• Density functional study of alkali metal atoms and monolayers on graphite (0001)
• Strain induced lithium functionalized graphane as a high capacity hydrogen storage material
• Adsorption of diatomic halogen molecules on graphene: A van der Waals density functional study
• Hydrogen Storage by Polylithiated Molecules and Nanostructures