Abstract
Effect of doping and external electric field on the adsorption of hydrogen on graphene was studied by using density functional theory. Substitutional nitrogen, pyridinic and pyrrolic nitrogen doping has been considered. It was found that hydrogen prefers to be physically adsorbed on the pristine and substitutional nitrogen doped graphene, whereas hydrogen prefers to be chemically adsorbed on the pyridinic and pyrrolic nitrogen doped graphene. An external electric field can enhance the chemical adsorption of hydrogen on the pyridinic and pyrrolic N-doped graphene. These demonstrate nitrogen doping combined with external electric field can increase the capacity of hydrogen storage in graphene.
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