Structural analysis and first-principles calculation of lithium vanadium oxide for advanced Li-ion batteries

被引：12

作者：

Yin, Ri-Zhu

Kim, Yang-Soo ^{[1
]}

Choi, Wanuk

Kim, Sung-Soo

Kim, Heejin ^{[2
]}

机构：

[1] Korea Basic Sci Int, Sunchon Branch, Sunchon, South Korea

[2] Korea Adv Inst Sci & Technol, Dept Mat Sci & Engn, Taejon 305701, South Korea

来源：

ADVANCES IN QUANTUM CHEMISTRY, VOL 54: DV-X ALPHA FOR INDUSTRIAL-ACADEMIC COOPERATION | 2008年 / 54卷

关键词：

D O I：

10.1016/S0065-3276(07)00003-2

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：

The structural and theoretical possibility of lithium vanadium oxide as next generation negative material for advanced Li-ion batteries is discussed. The initial and charged Li1.1V0.9O2 compounds show R (3) over barm and P (3) over barm(1) hexagonal structures respectively from XRD analysis. The electronic structure and chemical bonding of the Li2.1V0.9O2 and Li1.1V0.9O2 are studied by two kinds of first-principles calculations, molecular orbital (MO) calculations by the DV-X alpha method and the ab initio total-energy and molecular dynamics program VASP (Vienna Ab-initio Simulation Package). Strong V 3d and O 2p orbital mixing is found by both the DV-X alpha calculation and XANES measurements in Li1.1V0.9O2.

引用

页码：23 / 33

页数：11

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