Effect of the structural elements size of crumpled graphene on hydrogen sorption: atomistic simulation

Abstract

Abstract The effect of the size of carbon flakes of crumpled graphene on the physical hydrogen sorption is considered using molecular dynamics simulation. Hydrogenated crumpled graphene was subjected to hydrostatic compression up to ε = 0.77, hydrogen dynamics in the dense structure is studied at 77 and 300 K. It has been found that the hydrogen sorption of crumpled graphene depends on its specific surface area. The highest sorption capacity was observed for crumpled graphene with carbon nanoflakes 20 nm in diameter. The difference in volumetric sorption capacity of flakes with the diameters of 9.5 and 20 nm was about 10% for a compression strain of ε = 0.77 at 20 ps at 77 K.