Origin of doping effects on the oxygen storage capacity of Ce1-xMxO2 (M = Fe, Ru, Os, Sm, Pu)

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Title:	Origin of doping effects on the oxygen storage capacity of Ce1-xMxO2 (M = Fe, Ru, Os, Sm, Pu)
Authors:	Chen, HL (Chen, Hui-Lung) Chang, JG (Chang, Jee-Gong) Chen, HT (Chen, Hsin-Tsung)
Contributors:	Inst Appl Chem
Keywords:	STRUCTURAL-CHARACTERIZATION ELECTRONIC-STRUCTURE SOLID-SOLUTIONS MIXED OXIDES CERIA CATALYSTS SIMULATION SURFACES CEO2 ZR
Date:	2011-01-27
Issue Date:	2013-01-30 13:55:26 (UTC+8)
Abstract:	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.
Relation:	CHEMICAL PHYSICS LETTERS 卷: 502 期: 4-6 頁數: 169-172
Appears in Collections:	[Department of Chemistry & Graduate Institute of Applied Chemistry ] journal articles

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