A material design on new sodium ion conductor for sodium-sulfur battery. I. NaAlO(CN)2 and NaxAl1-x/3(CN)3 perovskite

被引：4

作者：

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

机构：

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

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

[3] Univ Oslo, Dept Chem, CTCC, N-0315 Oslo, Norway

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2012年 / 112卷 / 24期

关键词：

sodium ion-conductor; Onishi chemical bonding rule; sodium-sulfur battery; perovskite; hybrid Khon-Sham; COUNTER CATION; SYSTEM;

D O I：

10.1002/qua.24217

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 theoretically designed the new sodium ion-conductors such as NaAlO(CN)(2) and NaxAl1-x/3(CN)(3) perovskite. From the viewpoint of the energetics and bonding, the sodium ion-conductive mechanism was investigated for LaAlO3, NaAlO(CN)(2), and NaxAl1-x/3(CN)(3) perovskite. It was concluded that NaAlO(CN)(2) perovskite can be utilized as a sodium ion-conductor for sodiumsulfur battery. (C) 2012 Wiley Periodicals, Inc.

引用

页码：3777 / 3781

页数：5

共 14 条

[1] A NEW MIXING OF HARTREE-FOCK AND LOCAL DENSITY-FUNCTIONAL THEORIES [J].