Lithium Insertion and Transport in the TiO2-B Anode Material: A Computational Study

被引：176

作者：

Arrouvel, Corinne ^{[1
]}

Parker, Stephen C. ^{[1
]}

Islam, M. Saiful ^{[1
]}

机构：

[1] Univ Bath, Dept Chem, Bath BA2 7AY, Avon, England

来源：

CHEMISTRY OF MATERIALS | 2009年 / 21卷 / 20期

基金：

英国工程与自然科学研究理事会;

关键词：

TOTAL-ENERGY CALCULATIONS; AB-INITIO; METAL-OXIDES; SURFACE-STRUCTURES; ION INTERCALATION; TIO2(B); ANATASE; DIFFUSION; SPINEL; RUTILE;

D O I：

10.1021/cm900373u

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：

TiO2-B is a highly promising anode material for rechargeable lithium batteries. Computational studies based on density functional theory (DFT) have been carried out on this material focusing on key issues relating to lithium insertion sites and lithium diffusion paths. Our simulation model shows good reproduction of the observed crystal structure of TiO2-B. Electronic structure calculations suggest that the lowest energy lithium site is a slightly off-center position in the b-axis channel for low lithium concentration (x < 0.125 for LixTiO2-B). Our calculated cell voltages are compatible with values from electrochemical measurements. Low Li migration energies are found for pathways along the b-axis channel and the [001] c-axis direction, suggesting significant Li ion mobility in this anode material.

引用

页码：4778 / 4783

页数：6

共 63 条

[1] Intercalation processes and diffusion paths of lithium ions in spinel-type structured Li1+xTi2O4:: Density functional theory study [J].