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

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Abstract

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

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Acknowledgements

This project was supported by the Science Foundation of Shaan’xi Province (No. 2021JM-516), Shaan’xi Provincial Education Department Project (No. 18JK0836), Undergraduate Training Programs for Innovation (No. 201828004) and the Teaching Reform Project (No. 2017Y007).

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Authors and Affiliations

  1. Department of Chemistry and Chemical Engineering, Xianyang Normal University, Xianyang, 712000, China

    Caihua Zhou, Chao Wang, Guang Fan & Lingjuan Deng

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  1. Caihua Zhou
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  2. Chao Wang
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  3. Guang Fan
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  4. Lingjuan Deng
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Correspondence to Caihua Zhou.

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Zhou, C., Wang, C., Fan, G. et al. DFT Study on Capacitive Property of Composites Built by Phosphomolybdic Acid with Nitrogen-Doped Graphene. J Inorg Organomet Polym 31, 4473–4479 (2021). https://doi.org/10.1007/s10904-021-02081-3

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  • DOI: https://doi.org/10.1007/s10904-021-02081-3

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