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学科主题: Physics
题名: The first principles and experimental study on Mn-doped LiFePO4
作者: Dou Jun-Qing; Kang Xue-Ya; Tuerdi Wumair; Hua Ning; Han Ying
关键词: LiFePO4 ; Li-ion batteries ; first principles ; density functional theory
刊名: ACTA PHYSICA SINICA
发表日期: 2012
卷: 61, 期:8, 页:-
收录类别: SCI
摘要: 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).
内容类型: 期刊论文
URI标识: http://ir.xjipc.cas.cn/handle/365002/1633
Appears in Collections:新疆维吾尔自治区电子信息材料与器件重点实验室_期刊论文

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作者单位: Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Xinjiang Key Lab Elect Informat Mat & Devices, Urumqi 830011, Peoples R China;Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China

Recommended Citation:
Dou Jun-Qing,Kang Xue-Ya,Tuerdi Wumair,et al. The first principles and experimental study on Mn-doped LiFePO4[J]. ACTA PHYSICA SINICA,2012,61(8):-.
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