DFT Study on Capacitive Property of Composites Built by Phosphomolybdic Acid with Nitrogen-Doped Graphene

Three kinds of composites were built by nitrogen-doped graphene and phosphomolybdic acid. Based on the density functional theory (DFT), combined energies, charge populations, orbital distributions densities states (DOS) calculated. The calculated results show that short-range interactions can be formed oxygen atoms nitrogen atoms, transferred from acid to graphene. It is found conductive bands (CB) move lower-energy level. At same time, more valence (VB) in DOS three composites. Finally, reason for excellent capacitive ability revealed. That is, improve material receiving excessive electrons surface