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A Theoretical Study of the Solid Solution Phases of LixFePO4

Received: 2 November 2020     Accepted: 16 November 2020     Published: 24 November 2020
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Abstract

For the next generation Li-battery anode materials LiFePO4, the forming of the solid solution phase LixFePO4 and the related charge/discharge mechanism are the high light topics recently. In the paper, ab-initio calculation was applied to study the formation and electronic structure of the solid solution of LixFePO4, and a Charge/Discharge model of LiFePO4 was set up based on the calculation results. Due to the high formation energy, LixFePO4 separates into FePO4 and LiFePO4 in bulk system under room temperature. The single solid solution phase LixFePO4 could exists in the nanoscale particle, and it is due to that the relative larger lattice mismatch energy. The nanoscale particle materials should have a good rating performance due to the forming of LixFePO4 in solid solution phase, of which the partially occupied state and the small energy gap between the VBM and the defect state could improve the intrinsic electronic conductivity. In bulk materials, the medium region, which is composed of LixFePO4, is very narrow between the two phases FePO4 and LiFePO4. There is a electron potential well in the region, of which the bottom is at the side of LixFePO4 (x<0.5). The number of electron in the well highly affects the lithium insertion and extraction. In order to efficiently transfer the electron between the potential well and the out circuit, an electron conductor network or layer should be coated on the LiFePO4 particle.

Published in American Journal of Physical Chemistry (Volume 9, Issue 4)
DOI 10.11648/j.ajpc.20200904.12
Page(s) 93-100
Creative Commons

This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2020. Published by Science Publishing Group

Keywords

LiFePO4, Solid Solution Phase, The Charge/Discharge Model

References
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  • APA Style

    Jun Yu, Shaorui Sun. (2020). A Theoretical Study of the Solid Solution Phases of LixFePO4. American Journal of Physical Chemistry, 9(4), 93-100. https://doi.org/10.11648/j.ajpc.20200904.12

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    ACS Style

    Jun Yu; Shaorui Sun. A Theoretical Study of the Solid Solution Phases of LixFePO4. Am. J. Phys. Chem. 2020, 9(4), 93-100. doi: 10.11648/j.ajpc.20200904.12

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    AMA Style

    Jun Yu, Shaorui Sun. A Theoretical Study of the Solid Solution Phases of LixFePO4. Am J Phys Chem. 2020;9(4):93-100. doi: 10.11648/j.ajpc.20200904.12

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  • @article{10.11648/j.ajpc.20200904.12,
      author = {Jun Yu and Shaorui Sun},
      title = {A Theoretical Study of the Solid Solution Phases of LixFePO4},
      journal = {American Journal of Physical Chemistry},
      volume = {9},
      number = {4},
      pages = {93-100},
      doi = {10.11648/j.ajpc.20200904.12},
      url = {https://doi.org/10.11648/j.ajpc.20200904.12},
      eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajpc.20200904.12},
      abstract = {For the next generation Li-battery anode materials LiFePO4, the forming of the solid solution phase LixFePO4 and the related charge/discharge mechanism are the high light topics recently. In the paper, ab-initio calculation was applied to study the formation and electronic structure of the solid solution of LixFePO4, and a Charge/Discharge model of LiFePO4 was set up based on the calculation results. Due to the high formation energy, LixFePO4 separates into FePO4 and LiFePO4 in bulk system under room temperature. The single solid solution phase LixFePO4 could exists in the nanoscale particle, and it is due to that the relative larger lattice mismatch energy. The nanoscale particle materials should have a good rating performance due to the forming of LixFePO4 in solid solution phase, of which the partially occupied state and the small energy gap between the VBM and the defect state could improve the intrinsic electronic conductivity. In bulk materials, the medium region, which is composed of LixFePO4, is very narrow between the two phases FePO4 and LiFePO4. There is a electron potential well in the region, of which the bottom is at the side of LixFePO4 (x4 particle.},
     year = {2020}
    }
    

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  • TY  - JOUR
    T1  - A Theoretical Study of the Solid Solution Phases of LixFePO4
    AU  - Jun Yu
    AU  - Shaorui Sun
    Y1  - 2020/11/24
    PY  - 2020
    N1  - https://doi.org/10.11648/j.ajpc.20200904.12
    DO  - 10.11648/j.ajpc.20200904.12
    T2  - American Journal of Physical Chemistry
    JF  - American Journal of Physical Chemistry
    JO  - American Journal of Physical Chemistry
    SP  - 93
    EP  - 100
    PB  - Science Publishing Group
    SN  - 2327-2449
    UR  - https://doi.org/10.11648/j.ajpc.20200904.12
    AB  - For the next generation Li-battery anode materials LiFePO4, the forming of the solid solution phase LixFePO4 and the related charge/discharge mechanism are the high light topics recently. In the paper, ab-initio calculation was applied to study the formation and electronic structure of the solid solution of LixFePO4, and a Charge/Discharge model of LiFePO4 was set up based on the calculation results. Due to the high formation energy, LixFePO4 separates into FePO4 and LiFePO4 in bulk system under room temperature. The single solid solution phase LixFePO4 could exists in the nanoscale particle, and it is due to that the relative larger lattice mismatch energy. The nanoscale particle materials should have a good rating performance due to the forming of LixFePO4 in solid solution phase, of which the partially occupied state and the small energy gap between the VBM and the defect state could improve the intrinsic electronic conductivity. In bulk materials, the medium region, which is composed of LixFePO4, is very narrow between the two phases FePO4 and LiFePO4. There is a electron potential well in the region, of which the bottom is at the side of LixFePO4 (x4 particle.
    VL  - 9
    IS  - 4
    ER  - 

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Author Information
  • Institute of Chemistry& Chemical Engineering, Qinghai University for Nationalities, Xining, China

  • Beijing Key Laboratory for Green Catalysis and Separation, College of Environmental and Energy Engineering, Beijing University of Technology, Beijing, China

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