Polymorphs of LiFeSO4F as cathode materials for lithium ion batteries - a first principle computational study

被引：56

作者：

Chung, Sai Cheong ^{[1
]}

Barpanda, Prabeer ^{[1
]}

Nishimura, Shin-ichi ^{[1
]}

Yamada, Yuki ^{[1
]}

Yamada, Atsuo ^{[1
]}

机构：

[1] Univ Tokyo, Dept Chem Syst Engn, Bunkyo Ku, Tokyo 1135636, Japan

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2012年 / 14卷 / 24期

基金：

日本学术振兴会;

关键词：

ELECTROCHEMICAL PROPERTIES; TRIPLITE STRUCTURE; PHASE-TRANSITION; 4; V; PYROPHOSPHATE; ELECTRODES; STABILITY; LI2FESIO4; FE; NI;

D O I：

10.1039/c2cp40489c

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：

We have investigated polymorphs of LiFeSO4F, tavorite and triplite, which have been reported as cathode materials for lithium ion batteries. The predicted voltages are 3.64 and 3.90 V for tavorite and triplite, respectively, which agreed excellently with experimental data. It is found that the lithiated states (LiFeSO4F) of the polymorphs are almost degenerate in energy. The difference in voltage is mainly due to the difference in the stabilities of the delithiated states (FeSO4F). This is rationalized by the Fe3+-Fe3+ repulsion in the edge sharing geometry of the triplite structure.

引用

页码：8678 / 8682

页数：5

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