Thermal stabilities of delithiated olivine MPO4 (M = Fe, Mn) cathodes investigated using first principles calculations

被引:230
作者
Ong, Shyue Ping [1 ]
Jain, Anubhav [1 ]
Hautier, Geoffroy [1 ]
Kang, Byoungwoo [1 ]
Ceder, Gerbrand [1 ]
机构
[1] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA
基金
美国国家科学基金会;
关键词
Thermal stability; Olivine; Cathode; LiMnPO4; LiFePO4; MnPO4; FePO4; Density functional theory; Phase diagrams; LITHIUM BATTERIES; ELECTRODE MATERIALS; PHASE-DIAGRAM; LIMNPO4; LIMPO4; LICOO2;
D O I
10.1016/j.elecom.2010.01.010
中图分类号
O646 [电化学、电解、磁化学];
学科分类号
081704 ;
摘要
We present an analysis of the thermal reduction of delithiated LiMnPO4 and LiFePO4 based on the quarternary phase diagrams as calculated from first principles. Our results confirm the recent experimental findings that MnPO4 decomposes at a much lower temperature than FePO4, thereby potentially posing larger safety issues for LiMnPO4 cathodes. We find that while substantial oxygen is released as MnPO4 reduces to Mn2P2O7, the mixed valence phases that form in the decomposition process of FePO4 limit the amount of oxygen evolved. (C) 2010 Elsevier B.V. All rights reserved.
引用
收藏
页码:427 / 430
页数:4
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