The effects of counter cation on lithium ion conductivity: In the case of the perovskite-type titanium oxides of La2/3-x Li3xTiO3 and LaTiO3

被引：21

作者：

Onishi, Taku ^{[1
]}

机构：

[1] Mie Univ, Grad Sch Engn, Dept Chem Mat, Tsu, Mie 5148507, Japan

来源：

SOLID STATE IONICS | 2009年 / 180卷 / 6-8期

关键词：

Perovskite; Lithium ion conduction; All-solid-sate lithium secondary battery; Counter cation; Bottleneck; Hybrid-DFT; ELECTRONIC-STRUCTURE; MAGNETIC-PROPERTIES; BAND-STRUCTURE; DIFFUSION; MIGRATION; TITANATE; SYSTEM;

D O I：

10.1016/j.ssi.2008.12.007

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：

We performed hybrid-DFT calculations for La(2/3 - x)Li(3x)TiO(3) (LLT) with lithium ion conductivity, in order to investigate the detailed lithium ion conductive mechanism from the viewpoint of molecular orbital (MO) method. It was concluded that the very ionic lithium ion in bottleneck accelerates the lithium ion conduction. The calculated MO shows no chemical bonding between lithium ion and other ions. In comparison with the perovskite-type trivalent titanium oxide of LaTiO(3), the effect of the titanium's reduction was also investigated. We showed the possibility of the high lithium conductivity in LaTiO(3). (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：592 / 597

页数：6

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