Journal
ACTA PHYSICA SINICA
Volume 61, Issue 8, Pages -Publisher
CHINESE PHYSICAL SOC
DOI: 10.7498/aps.61.087101
Keywords
LiFePO4; Li-ion batteries; first principles; density functional theory
Categories
Funding
- Science and Technology Program of Urumqi, China [K111410005]
- Chinese Academy of Sciences [XBBS200919, KGCX2-YW-359]
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The electronic structures of pure and Mn-doped LiFePO4 are studied using density functional theory (DFT). The results demonstrate that the pure LiFePO4 has a band gap of 0.725 eV, while the 25% Mn doped LiFe0.75Mn0.25PO4 has the smallest band gap (0.469 eV), and the weakest Fe-O and Li-O bond, which indicates that the electronic conductivity and the ionic conductivity of the doped LiFePO4 are improved due to doping. On the other hand, the experimental results also show that the LiFe0.75Mn0.25PO4 has the best electrochemical performance and it delivers a very high capacity of 158 mAh.g(-1) and a high energy density of 551 Wh.kg(-1).
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