Ab initio calculation of the intercalation voltage of lithium transition metal oxide electrodes for rechargeable batteries

被引：231

作者：

Aydinol, MK ^{[1
]}

Kohan, AF ^{[1
]}

Ceder, G ^{[1
]}

机构：

[1] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA

来源：

JOURNAL OF POWER SOURCES | 1997年 / 68卷 / 02期

基金：

美国国家科学基金会;

关键词：

lithium batteries; battery voltage; pseudopotential; cathodes; lithium-metal oxides; first-principle's calculation;

D O I：

10.1016/S0378-7753(96)02638-9

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 first-principle's method to predict the intercalation voltage for lithium in metal oxides is presented. Although the intercalation voltage for lithium is often related to aspects of the electronic structure, this voltage can only be accurately calculated from the lithium chemical potential in the anode and cathode. Using the pseudopotential technique the average intercalation voltage of LiMO2 cathodes is computed for M = Ti, V, Co, Ni and Cu. Although no experimental data are used as input, agreement with experiment is good, indicating the potential to use this method to predict the properties of new compounds. (C) 1997 Elsevier Science S.A.

引用

页码：664 / 668

页数：5

共 34 条

[1] ELECTRONIC-STRUCTURE OF TRANSITION-METAL COMPOUNDS - GROUND-STATE PROPERTIES OF THE 3D-MONOXIDES IN THE ATOMIC SPHERE APPROXIMATION [J].