Mn掺杂LiFePO4的第一性原理研究
Alternative Titlethe first principles and experimental study on mn-doped lifep04
窦俊青; 康雪雅; 吐尔迪·吾买尔; 华宁; 韩英
2012
Source Publication物理学报
ISSN1000-3290
Volume61Issue:8Pages:341-348
Abstract

采用基于密度泛函理论的第一性原理方法,计算了不同Mn掺杂浓度LiFe_(1-x)Mn_xPO_4(x=0,0.25,0.50,0.75)的电子结构.同时采用流变相辅助高温固相碳热还原法制备了LiFe_(1-x)Mn_xPO_4(x=0,0.25,0.50,0.75)材料.理论计算表明:LiFePO_4具有Eg=0.725 eV的带隙宽度,为半导体材料.通过Fe位掺杂25%的Mn离子可最大程度地减小材料带隙宽度、降低Fe—O键及Li—O键键能,进而提高材料的电子电导率及锂离子扩散速率.实验结果亦表明,当Mn掺杂量x=0.25时,材料具有最优的电化学性能,其具有约为158 mAh·g~(-1)的放电比容量以及551 Wh·kg~(-1)的能量密度.理论计算与实验结果非常符合.

Other 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 锂离子电池 第一性原理 密度泛函理论
Indexed BySCI ; CSCD
CSCD IDCSCD:4545820
Citation statistics
Cited Times:2[CSCD]   [CSCD Record]
Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/1500
Collection新疆维吾尔自治区电子信息材料与器件重点实验室
Affiliation中国科学院新疆理化技术研究所;新疆电子信息材料与器件重点实验室;中国科学院研究生院
Recommended Citation
GB/T 7714
窦俊青,康雪雅,吐尔迪·吾买尔,等. Mn掺杂LiFePO4的第一性原理研究[J]. 物理学报,2012,61(8):341-348.
APA 窦俊青,康雪雅,吐尔迪·吾买尔,华宁,&韩英.(2012).Mn掺杂LiFePO4的第一性原理研究.物理学报,61(8),341-348.
MLA 窦俊青,et al."Mn掺杂LiFePO4的第一性原理研究".物理学报 61.8(2012):341-348.
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