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Exploring the effect of phosphorus doping on the utility of g-C3N4 as an electrode material in Na-ion batteries using DFT method

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Abstract

The suitability of P-doped g-C3N4 for sodium storage was assessed using density functional theory. The electronic structure of P-doped g-C3N4 was calculated and the results indicate that the presence of the P atom causes the band gap of g-C3N4 to narrow. Na adsorption on a P-g-C3N4 sheet was investigated. Projected density of states (PDOS) analysis revealed that pyridinic nitrogen atoms in g-C3N4 play the main role in Na adsorption. High binding energies were calculated for Na storage on g-C3N4, leading to a high voltage range (1–3 V) and a high Na diffusion barrier (2.3 eV). Doping the substrate with more P atoms resulted in lower voltages (below 2.2 V), easier Na diffusion (with a barrier of 1.2 eV), and therefore a material that was better suited than g-C3N4 for use in anodes.

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Authors and Affiliations

  1. Industrial Electrochemical Research Laboratory, Department of Chemistry, Iran University of Science and Technology, P.O. Box: 16846-13114, Tehran, Iran

    Masoumeh Molaei & S. Morteza Mousavi-Khoshdel

  2. Department of Chemistry, Faculty of Physics & Chemistry, Alzahra University, 19835-389, Vanak, Tehran, Iran

    Mina Ghiasi

Authors
  1. Masoumeh Molaei
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  2. S. Morteza Mousavi-Khoshdel
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  3. Mina Ghiasi
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Correspondence to S. Morteza Mousavi-Khoshdel.

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Molaei, M., Mousavi-Khoshdel, S.M. & Ghiasi, M. Exploring the effect of phosphorus doping on the utility of g-C3N4 as an electrode material in Na-ion batteries using DFT method. J Mol Model 25, 256 (2019). https://doi.org/10.1007/s00894-019-4109-1

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  • DOI: https://doi.org/10.1007/s00894-019-4109-1

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