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| 題名: | Origin of doping effects on the oxygen storage capacity of Ce1-xMxO2 (M = Fe, Ru, Os, Sm, Pu) |
| 作者: | Chen, HL (Chen, Hui-Lung)
Chang, JG (Chang, Jee-Gong)
Chen, HT (Chen, Hsin-Tsung) |
| 貢獻者: | Inst Appl Chem |
| 關鍵詞: | STRUCTURAL-CHARACTERIZATION
ELECTRONIC-STRUCTURE
SOLID-SOLUTIONS
MIXED OXIDES
CERIA
CATALYSTS
SIMULATION
SURFACES
CEO2
ZR |
| 日期: | 2011-01-27 |
| 上傳時間: | 2013-01-30 13:55:26 (UTC+8) |
| 摘要: | We have used density functional theory with on-site Coulomb interactions (DFT + U) to study the origin of doping effects on the oxygen storage capacity (OSC) of Ce1 - xMxO2 (M = Fe, Ru, Os, Sm, Pu). Substitution of M (M = Fe, Ru, Os, Sm, Pu) in CeO2 results in activated oxygen in Ce1 - xMxO2 compared to pure CeO2 due to its structural and electronic modifications. It is found that the oxygen vacancy formation energy is lowered by doping noble metals. These results are crucial for understanding the doping effects on the OSC of ceria-based materials in heterogeneous catalysis. (C) 2010 Elsevier B.V. All rights reserved. |
| 關聯: | CHEMICAL PHYSICS LETTERS 卷: 502 期: 4-6 頁數: 169-172 |
| 顯示於類別: | [化學系所] 期刊論文
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