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The effects of counter cation on oxide ion conductivity: In the case of Sr‐doped LaAlO 3 perovskite
Author(s) -
Onishi Taku
Publication year - 2010
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22837
Subject(s) - perovskite (structure) , oxide , electrolyte , strontium , density functional theory , doping , activation energy , chemistry , conductivity , solid oxide fuel cell , lanthanum , strontium oxide , inorganic chemistry , ionic conductivity , ionic bonding , ion , chemical physics , materials science , computational chemistry , crystallography , optoelectronics , organic chemistry , electrode
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. LaAlO 3 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 LaAlO 3 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. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010