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题名: Structure and activity of oxidized Pt(110) and alpha-PtO2
作者: Pedersen, TM;  Li, WX;  Hammer, B
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2006
DOI: 10.1039/B515166J
卷: 8, 期:13, 页:1566-1574
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: We present a density functional theory study of the structure and reactivity of Pt(110) under high loads of atomic oxygen. Surface structures in which the oxygen adsorbs on PtO2-like stripes along the Pt ridges of the Pt( 110) are found to be highly stable. The structures become further stabilized when Pt atoms are ejected from the Pt ridges since this allows for stress relief along the PtO2 stripes. Our results thus corroborate the Pt(110)-(12 x 2)-22O surface oxide structure proposed by Li et al. [Phys. Rev. Lett., 2004, 93, 146104]. We further considered the structure and stability of bulk alpha-PtO2 oxide surfaces. The (0001) and (10 (1) over bar0) facets are found to be the lowest energy facets. Finally, the reactivity of the surface oxide and the oxide surfaces in terms of CO oxidation was investigated. We find small energy barriers for the reaction at the Pt(110)-(12 x 2)-22O surface oxide and at the (10 (1) over bar0) facet of alpha-PtO2, but only large barriers over the alpha-PtO2( 0001) surface.
关键词[WOS]: SCANNING-TUNNELING-MICROSCOPY ;  DENSITY-FUNCTIONAL THEORY ;  DISSOCIATIVE ADSORPTION ;  PLATINUM DIOXIDE ;  CO OXIDATION ;  OXYGEN-ADSORPTION ;  BRILLOUIN-ZONE ;  SPECIAL POINTS ;  SURFACE ;  REACTIVITY
语种: 英语
WOS记录号: WOS:000236250700013
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140014
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.Univ Aarhus, iNANO, Interdisciplinary Nanosci Ctr, DK-8000 Aarhus C, Denmark
2.Univ Aarhus, Dept Phys & Astron, DK-8000 Aarhus C, Denmark
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
4.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China

Recommended Citation:
Pedersen, TM,Li, WX,Hammer, B. Structure and activity of oxidized Pt(110) and alpha-PtO2[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2006,8(13):1566-1574.
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