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

被引：11

作者：

Sun Yang ^{[1
]}

Liu Lei ^{[1
]}

Dong Jin-Ping ^{[1
]}

Zhang Bin ^{[1
]}

Huang Xue-Jie ^{[1
]}

机构：

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

来源：

CHINESE PHYSICS B | 2011年 / 20卷 / 12期

基金：

国家高技术研究发展计划(863计划);

关键词：

lithium-ion battery; cathode material; triplite; cation mixing; ELECTRONIC-STRUCTURE; LIFEPO4; MANGANESE; OLIVINES; DEFECTS; LIMPO4; MN; FE;

D O I：

10.1088/1674-1056/20/12/126101

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We study the crystal structure of a triplite-structured (Li0.5Fe0.5)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.

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页数：7

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