Lattice defects and oxygen absorption/migration in ceria/ceria-zirconia solid solutions: Analysis by Semiempirical Interacting Bonds Method

被引：20
|
作者：
Bulgakov, NN [1 ]
Sadykov, VA
Lunin, VV
Kemnitz, E
机构：
[1] Boreskov Inst Catalysis, Novosibirsk 630090, Russia
[2] Moscow MV Lomonosov State Univ, Dept Chem, Moscow 119899, Russia
[3] Humboldt Univ, Inst Chem, Berlin, Germany
来源：
REACTION KINETICS AND CATALYSIS LETTERS | 2002年 / 76卷 / 01期
关键词：
ceria; ceria-zirconia solid solutions; semiempirical calculations; heats of bulk reduction; structure of complex defects;
D O I：
10.1023/A:1015621613212
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Semiempirical Interacting Bonds Method was used to calculate the enthalpies of oxygen removal from the bulk of ceria and ceria-zirconia solid solutions. The energy of the bulk reduction was obtained to agree reasonably with the experimental data when the complex defect comprised of the oxygen vacancy and interstitial oxygen atom surrounded by six cations was suggested to emerge due to an oxygen removal from the bulk. The zirconium cations dissolved in ceria affect the energies of the bulk reduction and bulk oxygen mobility due to a decrease in the local Me-O coordination number from 8 to 7.
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收藏
页码：103 / 110
页数：8
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