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

被引：35
|
作者：
Chen, Hui-Lung [2 ,3 ]
Su, Chia-Hao [4 ]
Chen, Hsin-Tsung [1 ]
机构：
[1] Chung Yuan Christian Univ, Dept Chem, Chungli 32023, Taiwan
[2] Chinese Culture Univ, Inst Appl Chem, Taipei 111, Taiwan
[3] Chinese Culture Univ, Dept Chem, Taipei 111, Taiwan
[4] Kaohsiung Chang Gung Mem Hosp, Ctr Translat Res Biomed Sci, Kaohsiung 833, Taiwan
来源：
CHEMICAL PHYSICS LETTERS | 2012年 / 536卷
关键词：
LOW-TEMPERATURE OXIDATION; SUPPORTED GOLD CATALYSTS; SELECTIVE OXIDATION; CLUSTERS; TITANIA; TIO2;
D O I：
10.1016/j.cplett.2012.03.093
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：
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.
引用
收藏
页码：100 / 103
页数：4
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