| 碱土金属氧化物掺杂氧化铈基电解质材料中的晶格缺陷 |
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| 引用本文： | 马志芳,梁广川,梁金生.碱土金属氧化物掺杂氧化铈基电解质材料中的晶格缺陷[J].物理化学学报,2005,21(6):663-667. |
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| 作者姓名： | 马志芳 梁广川 梁金生 |
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| 作者单位： | Institute of Power Source & Ecomaterials Science, Hebei University of Technology, Tianjin 300130 |
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| 基金项目： | 河北省博士基金(408057)，河北省教委基金(408047)资助项目~~ |
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| 摘 要： | 基于能量最小化算法，对碱土金属氧化物(MgO、CaO、SrO、BaO)掺杂的氧化铈基电解质缺陷进行模拟计算. 研究了掺杂离子与空位缺陷形成能和氧空位跃迁能之间的关系. 结果说明，在碱土金属氧化物掺杂氧化铈的固溶反应中，氧空位缺陷是电荷补偿缺陷的首选形式，CaO和SrO较MgO和BaO 易溶于CeO2; Ca2+掺杂离子与氧空位缺陷对CaCe″•VO••]×的结合能最高；复合缺陷VO•••MCe″•VO••]••在CeO2中的状态不稳定；氧空位在次近邻间的跃迁能最低，因此最容易实现跃迁.
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| 关 键 词： | 能量最小化算法 氧化铈 固体电解质 晶格缺陷 碱土金属氧化物 |
| 收稿时间： | 2004-11-04 |
| 修稿时间： | 2004年11月4日 |
Crystal Defect Behaviors in CeO2-based Electrolyte Doped with Alkaline Earth Oxides |
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| MA,Zhi-Fang,LIANG,Guang-Chuan,LIANG,Jin-Sheng.Crystal Defect Behaviors in CeO2-based Electrolyte Doped with Alkaline Earth Oxides[J].Acta Physico-Chimica Sinica,2005,21(6):663-667. |
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| Authors: | MA Zhi-Fang LIANG Guang-Chuan LIANG Jin-Sheng |
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| Institution: | Institute of Power Source & Ecomaterials Science, Hebei University of Technology, Tianjin 300130 |
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| Abstract: | The defect behaviors, such as defect complex formation and oxygen vacancy migration in ceria doped with alkaline earth oxides, including MgO, CaO, SrO, and BaO, were studied on the basis of energy minimization calculations. The result showed that CaO and SrO dissolve in CeO2 easier than MgO and BaO via an oxygen vacancy compensation mechanism. The association energy of neutral CaCe″•VO••]× pair is the highest. The VO•••MCe″•VO••]•• defect complex is not stable in ceria. The favorable route for oxygen vacancy, with the lowest migration energy, is between the second neighbor sites. |
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| Keywords: | Energy minimization Ceria Solid electrolyte Crystal defect Alkaline earth oxide |
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