Ramsdellite-structured LiTiO2:: A new phase predicted from ab initio calculations

被引：22

作者：

Koudriachova, M. V. ^{[1
]}

机构：

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

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 458卷 / 1-3期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1016/j.cplett.2008.04.024

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：

A new phase of highly lithiated titania with potential application as an anode in Li-rechargeable batteries is predicted on the basis of ab initio calculations. This phase has a composition LiTiO2 and may be accessed through electrochemical lithiation of ramsdellite-structured TiO2 at the lowest potential reported for titanium dioxide based materials. The potential remains constant over a wide range of Li-concentrations. The new phase is metastable with respect to a tetragonally distorted rock salt structure, which hitherto has been the only known polymorph of LiTiO2. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：108 / 112

页数：5

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