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Pristine graphene is not suitable for hydrogen storage at ambient conditionssince it binds the hydrogen molecules only by van der Waals interactions.However, the adsorption energy of the hydrogen molecules can be improved bydoping or decorating metal atoms on the graphene monolayer. The doping anddecoration processes are challenging due to the oxygen interference in hydrogenadsorption and the clustering issue of metal atoms. To improve the hydrogenadsorption energy in pristine graphene, we have explored the hydrogen storagecapabilities of graphene monolayer in the presence of compressive strain. Wefound that at 6 % of biaxial compressive strain, a 4*4*1 supercell of graphenecan adsorb 10 H$_2$ molecules above the graphene surface. The average bindingenergy of H$_2$ for this configuration is found to be -0.42 eV/H$_2$, which isvery suitable for reversible hydrogen adsorption. We propose that a 4*4*1supercell of graphene can adsorb a total number of 20 H$_2$ molecules leadingto a high hydrogen uptake of 9.4 %. The interaction between orbitals of carbonand hydrogen atoms and the charge transfer process have been studied byplotting the partial density of states and surface charge density plots. Theelectronic density around the C-C bonds of graphene increases in the presenceof compressive strain, due to which hydrogen molecules are strongly adsorbed.

Influence of compressive strain on the hydrogen storage capabilities of graphene: A density functional theory study