The first principles and experimental study on Mn-doped LiFePO4
Dou Jun-Qing; Kang Xue-Ya; Tuerdi Wumair; Hua Ning; Han Ying
2012
Source PublicationACTA PHYSICA SINICA
ISSN1000-3290
Volume61Issue:8
Abstract

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).

KeywordLifepo4 Li-ion Batteries First Principles Density Functional Theory
Subject AreaPhysics
Indexed BySCI
Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/1633
Collection新疆维吾尔自治区电子信息材料与器件重点实验室
AffiliationChinese 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
GB/T 7714
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).
APA Dou Jun-Qing,Kang Xue-Ya,Tuerdi Wumair,Hua Ning,&Han Ying.(2012).The first principles and experimental study on Mn-doped LiFePO4.ACTA PHYSICA SINICA,61(8).
MLA Dou Jun-Qing,et al."The first principles and experimental study on Mn-doped LiFePO4".ACTA PHYSICA SINICA 61.8(2012).
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