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题名: The Effect of Water on the CO Oxidation on Ag(111) and Au(111) Surfaces: A First-Principle Study
作者: Su, Hai-Yan1, 2, 3;  Yang, Ming-Mei1, 2, 3;  Bao, Xin-He1;  Li, Wei-Xue1, 2
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2008-11-06
DOI: 10.1021/jp803400p
卷: 112, 期:44, 页:17303-17310
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Physical ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary
研究领域[WOS]: Chemistry ;  Science & Technology - Other Topics ;  Materials Science
英文摘要: Density functional theory has been used to study the effect of water on the molecular (02, 0, and CO) adsorption, O-2 dissociation, and CO oxidation on the Ag(111) and Au(111) surfaces. It is found that, though CO oxidation with atomic O is facile on both surfaces with barriers less than 0.29 eV, considerable barriers for O-2 dissociation (1.03 eV for Ag(111) and 1.97 eV for Au(111)) and weak adsorption of reactants limit their overall reactivity. Our calculations show that the reactants can be stabilized by coadsorption of water via the formation of an H bond and/or the interaction mediated through the substrates. The stabilization induced by coadsorbed water affects not only adsorption of reactants but also the transition states and intermediates, which enhances overall reactivity for CO oxidation, correspondingly. H bonds facilitate the dissociation of O-2 with reduction of barrier by 0.36 eV on Ag(111). Moreover, a highly active reaction pathway for CO oxidation via molecular assistant by water with overall barrier of 0.15 eV is identified. Atomic oxygen formed may either react with adsorbed CO or react with adsorbed water to form hydroxyls, which oxidizes CO subsequently, to complete the catalytic cycle.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  NEAR-AMBIENT CONDITIONS ;  SUPPORTED AU CATALYSTS ;  LOW-TEMPERATURE ;  MOLECULAR-OXYGEN ;  CARBON-MONOXIDE ;  GOLD CATALYSTS ;  ATOMIC OXYGEN ;  ADSORPTION ;  O-2
语种: 英语
WOS记录号: WOS:000260533200042
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141133
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Comptutat Chem, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China

Recommended Citation:
Su, Hai-Yan,Yang, Ming-Mei,Bao, Xin-He,et al. The Effect of Water on the CO Oxidation on Ag(111) and Au(111) Surfaces: A First-Principle Study[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2008,112(44):17303-17310.
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