Abstract:Three kinds of composites were built by nitrogen-doped grapheme and phosphomolybdic acid. Based on the density functional theory, the combined energies, charge populations, orbital distributions and densities of states (DOS) were calculated. The results show that the short rage interaction can be formed between oxygen atom and nitrogen atom, and the charge can be transferred from phosphomolybdic acid to graphene. It is found that the conductive bands (CB) of phosphomolybdic acid move to lower level energy and … Show more
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