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(06): 663-667.
doi:
10.3866/PKU.WHXB20050617
Citation: 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(06): 663-667. doi: 10.3866/PKU.WHXB20050617
Citation: 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(06): 663-667. doi: 10.3866/PKU.WHXB20050617
碱土金属氧化物掺杂氧化铈基电解质材料中的晶格缺陷
摘要:
基于能量最小化算法，对碱土金属氧化物(M 、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M 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.
English
Crystal Defect Behaviors in CeO2-based Electrolyte Doped with Alkaline Earth Oxides
Abstract:
The defect behaviors, such as defect complex formation and oxygen vacancy migration in ceria doped with alkaline earth oxides, including M , 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 M 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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