【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[CaC″e·VO··]×的结合能最高;复合缺陷[VO···M″C·eVO··]··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.更多还原

【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 [Ca″Ce·VO··]× pair is the highest. The [VO···M″Ce·VO··]·· defect complex is not stable in ceria. The favorable route for oxygen vacancy, with the lowest migration energy, is between the second neighbore sites.更多还原