A Theoretical Study of the Solid Solution Phases of Li<sub>x</sub>FePO<sub>4</sub>

Jun Yu; Shaorui Sun

doi:doi:10.11648/j.ajpc.20200904.12

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A Theoretical Study of the Solid Solution Phases of Li_xFePO₄

Jun Yu, Shaorui Sun

Published in American Journal of Physical Chemistry (Volume 9, Issue 4)

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 Li_xFePO₄ 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 Li_xFePO4, and a Charge/Discharge model of LiFePO₄ was set up based on the calculation results. Due to the high formation energy, Li_xFePO₄ separates into FePO₄ and LiFePO₄ in bulk system under room temperature. The single solid solution phase Li_xFePO₄ 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 Li_xFePO₄ 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 Li_xFePO₄, 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 Li_xFePO₄ (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

Jun Yu

Institute of Chemistry& Chemical Engineering, Qinghai University for Nationalities, Xining, China
Shaorui Sun

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

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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

Copy | Download

@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}
}

Copy | Download

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  -

Copy | Download