Mechanism of lithium intercalation in titanates

被引：7

作者：

Koudriachova, Marina V. ^{[1
]}

机构：

[1] UCL, Dept Chem, London WC1E 6BT, England

来源：

JOURNAL OF SOLID STATE ELECTROCHEMISTRY | 2010年 / 14卷 / 04期

关键词：

Li battery; Anode material; Computer simulations; TITANIUM-DIOXIDE; ROOM-TEMPERATURE; LI-INSERTION; SPINEL; TIO2; BATTERIES; PHASE; LI0.5TIO2; STABILITY; LIXCOO2;

D O I：

10.1007/s10008-008-0654-8

中图分类号：

O646 [电化学、电解、磁化学];

学科分类号：

081704 ;

摘要：

First principles calculations of Li insertion in a variety of titanate structures have revealed a common mechanism underlying the intercalation behavior of these materials. The mechanism is based on the accommodation of the electron density donated upon intercalation in particular orbitals of Ti ions and is governed by a strong coupling between the structural and electronic degrees of freedom. A new predictive model is developed which relates the local structure of TiO2 polymorphs to their phase behavior upon Li intercalation.

引用

收藏

页码：549 / 553

页数：5

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