The Effects of Counter Cation on Oxide Ion Conductivity: In the Case of Sr-Doped LaAlO3 Perovskite

被引：11

作者：

Onishi, Taku ^{[1
,2
,3
]}

机构：

[1] Mie Univ, Grad Sch Engn, Dept Chem Mat, Tsu, Mie 5178507, Japan

[2] Mie Univ MIE CUTE, Ctr Ultimate Technol Nanoelect, Tsu, Mie 5178507, Japan

[3] Fac Math & Nat Sci, Dept Chem, CTCC, N-0315 Oslo, Norway

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2010年 / 110卷 / 15期

关键词：

hybrid DFT; LaAlO3; perovskite; oxide ion conduction; ionicity; covalency; PHASE-RELATIONS; LAGAO3; TRANSITION; DIFFUSION; SRTIO3;

D O I：

10.1002/qua.22837

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：

Many research activities on the solid-state oxide fuel cell (SOFC) have been performed for production of electronic energy without fossil fuel. To design the efficient SOFC electrolyte, we should clarify the detailed mechanism on oxide ion conduction. LaAlO3 perovskite has been much expected as the electrolyte material. It is known that strontium doping at lanthanum site lowers the activation energy for the oxide ion conduction. In this study, we have investigated the mechanism of the activation energy decrease in strontium-doped LaAlO3 by the cluster model calculations based on hybrid density functional theory. It was concluded that the ionic and covalent bonds between counter cation and conductive oxide ion is responsible for the activation energy change. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110: 2912-2917, 2010

引用

页码：2912 / 2917

页数：6

共 18 条

[1] On phase relations, transport properties and defect structure in mixed conducting SrFe1.5-xCoxOz [J].