Nitrogen-doped graphene was synthesized and was reported to be a catalyst for hydrogen dissociative adsorption under a perpendicular applied electric field. In this work, the diffusion of H atoms on N-doped graphene, in the presence and absence of an applied perpendicular electric field, was studied using density functional theory. It was demonstrated that the applied field could significantly facilitate the binding of hydrogen molecules on N-doped graphene through dissociative adsorption and diffusion on the surface. By removing the applied field the absorbed H atoms could be released efficiently. The theoretical calculations indicated that N-doped graphene was a promising hydrogen storage material with reversible hydrogen adsorption/desorption where the applied electric field could act as a switch for the uptake/release processes.

The Electric Field as a Novel Switch for Uptake/Release of Hydrogen for Storage in Nitrogen Doped Graphene. Ao, Z.M., Hernández-Nieves, A.D., Peeters, F.M., Li, S.: Physical Chemistry Chemical Physics, 2012, 14[4], 1463-7