Catalytic CO oxidation by Au-Pd core-shell nanoparticles: A first-principles study

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题名:	Catalytic CO oxidation by Au-Pd core-shell nanoparticles: A first-principles study
作者:	Chen, HL (Chen, Hui-Lung) Su, CH (Su, Chia-Hao) Chen, HT (Chen, Hsin-Tsung)
贡献者:	Inst Appl Chem
关键词:	LOW-TEMPERATURE OXIDATION SUPPORTED GOLD CATALYSTS SELECTIVE OXIDATION CARBON-MONOXIDE CLUSTERS NANOCLUSTERS MOLECULES HYDROGEN TITANIA TIO2
日期:	2012-05
上传时间:	2013-02-21 10:50:49 (UTC+8)
摘要:	We applied density-functional theory to investigate the CO oxidation catalyzed by the Au-38, Au-32/Pd-6, Pd-32/Au-6 and Pd-38 nanoparticles. Our calculations show that the formation of peroxo-type (OOCO) complex on Au and Au-shell/Pd-core nanoparticles is more favorable than that on Pd and Pd-shell/Au-core nanoparticles, while the cleavage of the O-O bond of -OOCO- intermediate occurs more easily on Pd and Pd-shell/Au-core nanoparticles. Compared to Au(111) and Au(321) surfaces, the [Pd](Au) and/or [Au](Pd) core-shell nanoparticles are predicted to show intrinsically more reactivity for CO oxidation. (C) 2012 Elsevier B. V. All rights reserved.
關聯:	CHEMICAL PHYSICS LETTERS 卷: 536 頁數: 100-103
显示于类别:	[Department of Chemistry & Graduate Institute of Applied Chemistry ] journal articles

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