Mechanism of Li-insertion into spinel-structured Li0.5TiO2

被引：10

作者：

Koudriachova, Marina V. ^{[1
]}

机构：

[1] UCL, Davy Faraday Res Lab, London WC1E 6BT, England

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2008年 / 10卷 / 33期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1039/b802421a

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：

First-principles calculations of Li-insertion into spinel-structured titanate Li0.5TiO2 reveal a mechanism underlying the intercalation behaviour of this material. A key factor is the accommodation of charge density transferred to the host lattice upon lithium insertion. The strong coupling between the electronic degrees of freedom and structural deformations is responsible for the observed two-phase intercalation behaviour in spinel-structured titanate.

引用

页码：5094 / 5098

页数：5

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