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题名: Adsorbed CO induced change of the adsorption site and charge of Au adatoms on FeO(111)/Ru(0001)
作者: Ouyang, Runhai1;  Li, Wei-Xue1
关键词: Density functional theory ;  Carbon monoxide ;  Gold ;  Iron oxide film
刊名: CHINESE JOURNAL OF CATALYSIS
发表日期: 2013-10-01
DOI: 10.1016/S1872-2067(12)60664-0
卷: 34, 期:10, 页:1820-1825
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Applied ;  Chemistry, Physical ;  Engineering, Chemical
研究领域[WOS]: Chemistry ;  Engineering
英文摘要: A first principles study of the influence of CO adsorption on the charge state, adsorption site, and stability of Au adatoms on FeO/Ru(0001) was presented. Calculations were first carried out to explore the detailed interface structure of a bilayer FeO(111) film on Ru(0001). The HCP domain inside the Moire supercell has a rather small rumpling with both the Fe and 0 atoms directly bonded to the Ru substrate. The most stable adsorption of an Au atom on FeO/Ru(0001) is at the Fe-bridge site in the HCP domain, where Au binds with two flipped Fe atoms and is negatively charged. After exposure to CO, the Au anions at the Fe-bridge site changed their position to the O-top site by overcoming a small barrier of only 0.12 eV, where they formed stable Au+-CO species with a significant reduction in the formation energy. The results highlighted the importance of in situ characterization of supported catalysts under reaction conditions, and implications on catalyst stability were also discussed. (C) 2013, Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by Elsevier B.V. All rights reserved.
关键词[WOS]: CATALYTICALLY ACTIVE GOLD ;  THIN-FILMS ;  HETEROGENEOUS CATALYSIS ;  OXIDE SURFACES ;  IN-SITU ;  NANOPARTICLES ;  GROWTH ;  PT(111) ;  OXIDATION ;  STM
语种: 英语
WOS记录号: WOS:000325601000004
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137935
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, Liaoning, Peoples R China

Recommended Citation:
Ouyang, Runhai,Li, Wei-Xue. Adsorbed CO induced change of the adsorption site and charge of Au adatoms on FeO(111)/Ru(0001)[J]. CHINESE JOURNAL OF CATALYSIS,2013,34(10):1820-1825.
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