Study of structural, electric, and electrochemical properties and storage mechanism of Na doped LiFePO4 cathode materials

Density functional theory (DFT) has been used to investigate the structural, electrochemical and electronic effects of the Na-doped Li site of the LiFePO4 cathode material. NaxLi1−xFePO4(x=0,0.25,0.5) materials are considered. The results of intercalation voltage are 3.79,3.28and3.52 for x=0,0.25,0....

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Bibliographic Details
Published inPhysica. B, Condensed matter Vol. 691; p. 416348
Main Authors Khouakhi, I., Masrour, R., Xu, L., Rezzouk, A.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 15.10.2024
Subjects
[formula omitted](x=0.25 and 0.5)
Cathode
DFT
Electrical conductivity
Formation energy
31.15.E
DFT
Electrical conductivity
Cathode
NaxLi1−xFePO4(x=0.25 and 0.5)
Formation energy
82.47.Aa
46.15.Cc
74.25.fc
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Summary:Density functional theory (DFT) has been used to investigate the structural, electrochemical and electronic effects of the Na-doped Li site of the LiFePO4 cathode material. NaxLi1−xFePO4(x=0,0.25,0.5) materials are considered. The results of intercalation voltage are 3.79,3.28and3.52 for x=0,0.25,0.5 respectively. The electronic and thermal conductivity of Na0.5Li0.5FePO4 are the same as that of simple LiFePO4, with an exception at high temperature where the conductivities of LiFePO4 are greater than that of the others. The Na0.25Li0.75FePO4 material show a small electronic conductivity compared to the others.
ISSN:0921-4526
DOI:10.1016/j.physb.2024.416348