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The effects of counter cation on oxide ion conductivity: In the case of Sr-doped LaAlO_3 perovskite

机译:抗衡阳离子对氧化物离子电导率的影响:在掺Sr的LaAlO_3钙钛矿中

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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. 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.
机译:已经进行了关于固态氧化物燃料电池(SOFC)的许多研究活动,以生产不含化石燃料的电子能量。为了设计高效的SOFC电解质,我们应阐明氧化物离子传导的详细机理。人们一直期望将LaAlO_3钙钛矿用作电解质材料。已知在镧位点掺杂锶会降低用于氧化物离子传导的活化能。在这项研究中,我们通过基于混合密度泛函理论的聚类模型计算研究了掺锶的LaAlO_3的活化能降低的机理。结论是,抗衡阳离子和导电氧化物离子之间的离子键和共价键负责活化能的变化。

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