The effect of nitrogen dopant on hydrogenated graphene for hydrogen storage application

Abstract

We investigated the effect of nitrogen dopant on the charge transfer rate (CTR) and reaction pathways of hydrogen molecule dissociation on graphene and nitrogen-doped graphene based upon first principle calculation. We found that the nitrogen atom form covalent bonds with the carbon atoms with bond length of C-N of 1.41 Å. The geometry optimization results in nitrogen doped pristine graphene revealed that nitrogen pulled downward the nearest neighbor of carbon atom, thus the structure is a bit downward. We found the charge transfer rates from hydrogen to carbon atom is decrease with respect to pristine graphene and nitrogen doping also can decrease the activation barrier of hydrogen molecule dissociation on graphene surfaces.