Effects of Doping and Oxygen Vacancy Concentrations on Oxygen Ion Migration in SmxCe1-xO2-δ: a DFT + U Study

被引：0
|
作者：
范红伟 [1 ]
吴铜伟 [1 ]
刘媛媛 [2 ]
卫河转 [1 ]
安胜利 [1 ,2 ]
贾桂霄 [1 ,2 ]
机构：
[1] School of Materials and Metallurgy, Inner Mongolia University of Science and Technology
[2] Key Laboratory of New Functional Ceramics and Devices of Inner Mongolia Autonomous Region
来源：
Chinese Journal of Structural Chemistry | 2019年 / 38卷 / 06期
基金：
中国国家自然科学基金;
关键词：
cerium oxide; doping; oxygen vacancy; oxygen ion migration; DFT+U;
D O I：
10.14102/j.cnki.0254-5861.2011-2180
中图分类号：
TM911.4 [燃料电池]; O646 [电化学、电解、磁化学];
学科分类号：
0808 ; 081704 ;
摘要：
Influence of doping and oxygen vacancy concentrations on oxygen ion or oxygen vacancy(V) migration energies of SmCeO(x = 0.0625, 0.125, 0.25 and δ = 0.0625, 0.125) systems using a GGA+U method are studied. Calculated results show that advantage migration types change from V?Oto O?V as x and δ increase. For V?Omigrations of the SmCeOand SmCeOsystems, electrostatic attractions between Smand V, defect associations between Ceand V, and steric hindrances of Smaffect the migration energies. For O?V migrations of the Sm+(0.125)CeOand SmCeOsystems, migration energies of O~() are affected by electrostatic repulsions between Smand Oand defect associations between Ceand V. Increases of the oxygen vacancy and Smdoping concentrations benefit the oxygen ion and vacancy migrations, respectively.
引用
收藏
页码：893 / 900
页数：8
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