Structural, electronic and Li diffusion properties of LiFeSO4F

被引：37

作者：

Liu, Zhaojun ^{[1
]}

Huang, Xuejie ^{[1
]}

机构：

[1] Chinese Acad Sci, Beijing Natl Lab Condensed Matter, Inst Phys, Beijing 100190, Peoples R China

来源：

SOLID STATE IONICS | 2010年 / 181卷 / 25-26期

基金：

国家高技术研究发展计划(863计划);

关键词：

LiFeSO4F; Li-ion battery; First-principles calculation; Band gap; Activation energy; DENSITY-FUNCTIONAL THEORY; CONDUCTIVITY; LIFEPO4; LITHIUM; MN; FE; CO; CHEMISTRY; OLIVINES;

D O I：

10.1016/j.ssi.2010.06.043

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The structural, electronic and Li diffusion properties of LiFeSO4F were analyzed by first-principles calculation under the DFT + U framework. The difference of the calculated lattice parameters and the reported data is within 3%. The redox potential of Fe2+/Fe3+ versus Li metal is 3.7 V. and phase separation of LiFeSO4F and FeSO4F is expected during Li extraction. Pure LiFeSO4F is an insulator with a band gap of 3.6 eV, while the band gap in the partially delithiated form Li1-xFeSO4F is obviously smaller. A very low Li migration energy of 0.3 eV is required in the partially delithiated form Li1-xFeSO4F, and the diffusion coefficient is estimated to be about 1.6*10(-7)cm(2)s(-1). (C) 2010 Elsevier B.V. All rights reserved.

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页码：1209 / 1213

页数：5

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