Cation mixing (Li0.5Fe0.5)2SO4F cathode material for lithium-ion batteries

doi:10.1088/1674-1056/20/12/126101

中国物理B ›› 2011, Vol. 20 ›› Issue (12): 126101-126101.doi: 10.1088/1674-1056/20/12/126101

Cation mixing (Li_0.5Fe_0.5)₂SO₄F cathode material for lithium-ion batteries

孙洋, 刘磊, 董金平, 张斌, 黄学杰

Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China

收稿日期:2011-10-12 修回日期:2011-10-21 出版日期:2011-12-15 发布日期:2011-12-15
基金资助:
Project supported by the National High Technology Research and Development Program of China (Grant No. 2009AA033101).

Cation mixing (Li_0.5Fe_0.5)₂SO₄F cathode material for lithium-ion batteries

Sun Yang(孙洋), Liu Lei(刘磊), Dong Jin-Ping(董金平), Zhang Bin(张斌), and Huang Xue-Jie(黄学杰)†

Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China

Received:2011-10-12 Revised:2011-10-21 Online:2011-12-15 Published:2011-12-15
Supported by:
Project supported by the National High Technology Research and Development Program of China (Grant No. 2009AA033101).

摘要/Abstract

摘要： We study the crystal structure of a triplite-structured (Li_0.5Fe_0.5)SO₄F with full Li⁺/Fe2⁺ mixing. This promising polyanion cathode material for lithium-ion batteries operates at 3.9 V versus Li⁺/Li with a theoretical capacity of 151 mAh/g. Its unique cation mixing structure does not block the Li⁺ diffusion and results in a small lattice volume change during the charge/discharge process. The calculations show that it has a three-dimensional network for Li-ion migration with an activation energy ranging from 0.53 eV to 0.68 eV, which is comparable with that in LiFePO₄ with only one-dimensional channels. This work suggests that further exploring cathode materials with full cation mixing for Li-ion batteries will be valuable.

关键词: lithium-ion battery, cathode material, triplite, cation mixing

Abstract: We study the crystal structure of a triplite-structured (Li_0.5Fe_0.5)SO₄F with full Li⁺/Fe2⁺ mixing. This promising polyanion cathode material for lithium-ion batteries operates at 3.9 V versus Li⁺/Li with a theoretical capacity of 151 mAh/g. Its unique cation mixing structure does not block the Li⁺ diffusion and results in a small lattice volume change during the charge/discharge process. The calculations show that it has a three-dimensional network for Li-ion migration with an activation energy ranging from 0.53 eV to 0.68 eV, which is comparable with that in LiFePO₄ with only one-dimensional channels. This work suggests that further exploring cathode materials with full cation mixing for Li-ion batteries will be valuable.

Key words: lithium-ion battery, cathode material, triplite, cation mixing

中图分类号: (Structure of specific crystalline solids)

61.66.-f

66.10.Ed (Ionic conduction) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 82.47.Aa (Lithium-ion batteries)

孙洋, 刘磊, 董金平, 张斌, 黄学杰. Cation mixing (Li_0.5Fe_0.5)₂SO₄F cathode material for lithium-ion batteries[J]. 中国物理B, 2011, 20(12): 126101-126101.

Sun Yang(孙洋), Liu Lei(刘磊), Dong Jin-Ping(董金平), Zhang Bin(张斌), and Huang Xue-Jie(黄学杰). Cation mixing (Li_0.5Fe_0.5)₂SO₄F cathode material for lithium-ion batteries[J]. Chin. Phys. B, 2011, 20(12): 126101-126101.

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Cation mixing (Li_0.5Fe_0.5)₂SO₄F cathode material for lithium-ion batteries

Cation mixing (Li_0.5Fe_0.5)₂SO₄F cathode material for lithium-ion batteries

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