Hydrogen adsorption on functionalized graphene

The hydrogen adsorption on basal graphite planes functionalized by hydrogen atoms is studied by molecular modeling and numerical simulation at temperatures of 77 K and 293 K up to high pressure. At 77 K and pressure of 1 MPa, on such an adsorbing surface, the excess hydrogen physisorption is estimated equal to ∼7.0wt%. At 293 K and 30 MPa, the excess physisorption reaches ∼1.5wt%. A comparison between the hydrogen adsorption properties of functionalized graphite basal planes and plain graphite basal planes is presented for materials exhibiting similar porosities.