化学
兴奋剂
离子
氧气
金属
电子结构
无机化学
化学物理
结晶学
计算化学
凝聚态物理
有机化学
物理
出处
期刊:Acta Chimica Sinica
[Shaghai Institute of Organic Chemistry]
日期:2013-01-01
卷期号:71 (12): 1668-1668
被引量:5
摘要
Doping energies of Ca, Ba, Sm and Zr in CeO2 systems and influences of dopings on oxygen ion migration ener- gies and vacancy formation energies were studied using DFT and DFT+U methods. The calculated results showed that the doping energies increased with doping cation radius for doped CeO2 systems without oxygen vacancies, and for doped CeO2 systems with oxygen vacancies, the doping energies were related to the valence of the doping cations besides their radius. Calculations on electronic structures of various doped CeO2 systems showed that Fermi level shifted to the high energy in reduced CeO2, Zr- and Sm-doped CeO2 systems, however, in Ca- and Ba-doped CeO2 systems, negative charges due to the substitution of Ca 2 +
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