Effective metal dispersion in pyridinelike nitrogen doped graphenes for hydrogen storage

Abstract

We study the pyridinelike nitrogen-doped graphene (PNG) with dispersed transition metal (TM) atoms as a potential hydrogen storage medium using the pseudopotential density functional method. It is found that highly localized states near the Fermi level, which are derived from the nitrogen defects, contribute to strong TM bindings and favorable hydrogen adsorption in the PNG. The strong TM binding prevents the metal aggregation and improves the material stability. The hydrogen molecular binding energy in TM+PNG complex is shown to be optimistic for room temperature storage and release.