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

Pristine graphene is not suitable for hydrogen storage at ambient conditions since it binds the molecules only by van der Waals interactions. However, adsorption energy of can be improved doping or decorating metal atoms on monolayer. The and decoration processes are challenging due to oxygen interference in clustering issue atoms. To improve pristine graphene, we have explored capabilities monolayer presence compressive strain. We found that 6% biaxial strain, a 4*4*1 supercell adsorb 10 H2 above surface. average binding this configuration −0.42 eV/H2, which very reversible adsorption. propose total number 20 leading high uptake 9.4%. interaction between orbitals carbon charge transfer process been studied plotting partial density states surface plots. electronic around C–C bonds increases strongly adsorbed.