title: The electric field as a novel switch for uptake/release of hydrogen for storage in nitrogen doped graphene.
abstract: Nitrogen-doped graphene was recently synthesized and was reported to be a catalyst for hydrogen dissociative adsorption under a perpendicular applied electric field (F). In this work, the diffusion of H atoms on N-doped graphene, in the presence and absence of an applied perpendicular electric field, is studied using density functional theory. We demonstrate that the applied field can 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 can be released efficiently. Our theoretical calculation indicates that N-doped graphene is a promising hydrogen storage material with reversible hydrogen adsorption/desorption where the applied electric field can act as a switch for the uptake/release processes.
authors.affiliation: School of Materials Science and Engineering, The University of New South Wales, Sydney, NSW 2052, Australia. zhimin.ao@unsw.edu.au
authors.forename: Z M
authors.initials: ZM
authors.lastname: Ao
authors.forename: A D
authors.initials: AD
authors.lastname: Hernández-Nieves
authors.forename: F M
authors.initials: FM
authors.lastname: Peeters
authors.forename: S
authors.initials: S
authors.lastname: Li