Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 112, Issue 24, Pages 3777-3781Publisher
WILEY-BLACKWELL
DOI: 10.1002/qua.24217
Keywords
sodium ion-conductor; Onishi chemical bonding rule; sodium-sulfur battery; perovskite; hybrid Khon-Sham
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Funding
- Research Foundation for the Electro-Technology of Chubu (REFEC)
- Norwegian Research Council (CoE Centre for Theoretical and Computational Chemistry) [179568/V30]
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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.
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