Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 110, Issue 15, Pages 2912-2917Publisher
WILEY-BLACKWELL
DOI: 10.1002/qua.22837
Keywords
hybrid DFT; LaAlO3 perovskite; oxide ion conduction; ionicity; covalency
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Funding
- Research Foundation for the Electro-Technology of Chubu (REFEC)
- Iwatani Naoji Foundation
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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
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