First-principles Study on LiFePO4 Materials for Lithium-Ion Battery

S. Z. Wang; G. Zhang; J. L. Gao; J. Wang; Y. Y. Wang; C. J. Nan; D. Y. Huang; L. L. Chen; J. F. Song; P. H. Luo

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Paper

First-principles Study on LiFePO4 Materials for Lithium-Ion Battery

In Proceedings of the International Workshop on Materials, Chemistry and Engineering IWMCE - Volume 1, 133-138, 2018 , Xiamen, China

Authors: S. Z. Wang ¹ ; G. Zhang ² ; J. L. Gao ³ ; J. Wang ² ; Y. Y. Wang ² ; C. J. Nan ⁴ ; D. Y. Huang ⁴ ; L. L. Chen ⁴ ; J. F. Song ⁴ and P. H. Luo ⁴

Affiliations: ¹ Nanyang Institute of Technology, Nanyang Explosion Protected Electrical Apparatus Research Institute and Henan Polytechnic University, China ; ² Nanyang Explosion Protected Electrical Apparatus Research Institute, China ; ³ Henan Polytechnic University, China ; ⁴ Nanyang Institute of Technology, China

Keyword(s): LiFePO4;lithium-ion battery; density of states; first principles

Abstract: In this paper, the band structure and density of states of LiFePO4 are calculated by first principles. It is found that LiFePO4 is a semiconductor with the f band gap of 0.786eV. The electrochemical properties of LiFePO4 are mainly influenced by Fe element. The thermodynamic properties of cathode material LiFePO4 for lithium ion battery were also studied. The entropy S, the specific heat capacity C and the enthalpy H of the LiFePO4 increased with the increase of temperature and the Gibbs free energy G decreased with the increase of temperature in the paper.

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Paper citation in several formats:

Wang, S.; Zhang, G.; Gao, J.; Wang, J.; Wang, Y.; Nan, C.; Huang, D.; Chen, L.; Song, J. and Luo, P. (2018). First-principles Study on LiFePO4 Materials for Lithium-Ion Battery. In Proceedings of the International Workshop on Materials, Chemistry and Engineering - IWMCE; ISBN 978-989-758-346-9, SciTePress, pages 133-138. DOI: 10.5220/0007435601330138

@conference{iwmce18,
author={S. Z. Wang. and G. Zhang. and J. L. Gao. and J. Wang. and Y. Y. Wang. and C. J. Nan. and D. Y. Huang. and L. L. Chen. and J. F. Song. and P. H. Luo.},
title={First-principles Study on LiFePO4 Materials for Lithium-Ion Battery},
booktitle={Proceedings of the International Workshop on Materials, Chemistry and Engineering - IWMCE},
year={2018},
pages={133-138},
publisher={SciTePress},
organization={INSTICC},
doi={10.5220/0007435601330138},
isbn={978-989-758-346-9},
}

TY - CONF

JO - Proceedings of the International Workshop on Materials, Chemistry and Engineering - IWMCE
TI - First-principles Study on LiFePO4 Materials for Lithium-Ion Battery
SN - 978-989-758-346-9
AU - Wang, S.
AU - Zhang, G.
AU - Gao, J.
AU - Wang, J.
AU - Wang, Y.
AU - Nan, C.
AU - Huang, D.
AU - Chen, L.
AU - Song, J.
AU - Luo, P.
PY - 2018
SP - 133
EP - 138
DO - 10.5220/0007435601330138
PB - SciTePress