Polymorphs of LiFeSO4F as cathode materials for lithium ion batteries - a first principle computational study
Polymorphs of LiFeSO4F as cathode materials for lithium ion batteries - a first principle computational study
复制标题
DOI：
10.1039/c2cp40489c
复制
发表时间：
2012-01-01
影响因子：
3.3
通讯作者：
Yamada, Atsuo
中科院分区：
文献类型：
--
作者：
Chung, Sai Cheong;Barpanda, Prabeer;Yamada, Atsuo
我们已经研究了多晶型的LiFeSO 4F，tavorite和triplite，这已被报道为锂离子电池的正极材料。预测的电压分别为3.64和3.90 V的tavorite和triplite，这与实验数据吻合得很好。结果表明，多晶型物的锂化态（LiFeSO_4F）能量几乎是简并的。电压的差异主要是由于脱锂状态（FeSO 4F）的稳定性的差异。这是合理的Fe 3 +-Fe 3+排斥的边缘共享几何的三重结构。
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.