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题名: A first-principles study of the structure, electronic properties, and oxygen binding of FeO/Pt(111) and FeO2/Pt(111)
作者: Sun Dapeng1;  Li Weixue1
关键词: Ultra thin oxide film ;  Superstructure ;  Corrugation ;  Charge transfer ;  Work function
刊名: CHINESE JOURNAL OF CATALYSIS
发表日期: 2013-05-01
DOI: 10.1016/S1872-2067(12)60580-4
卷: 34, 期:5, 页:973-978
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: The ultrathin oxide films of bilayer FeO and trilayer FeO2 superstructures on Pt(111) with periodicity of (root 84x root 84)R10.9 degrees are studied in detail by density functional theory, and the corresponding structural properties, electronic properties, and oxygen activities in different domains (FCC, HCP, and TOP) are calculated. It is found that for both superstructures, the in-plane lattice constants slightly increase in the order FCC < HCP < TOP. The calculated order of the surface corrugation (O-Fe rumpling) is FCC > HCP > TOP for FeO/Pt(111), and FCC > TOP > HCP for FeO2/Pt(111). The surface electrostatic potentials and the binding energies of the surface oxygen atoms are found to follow the same order as the surface corrugation. There is net charge transfer from the supported FeO film to the Pt substrate for FeO/Pt(111), and the calculated oxidation state of iron is +2.36. In contrast, for FeO2/Pt(111), there is charge transfer from the Pt substrate to the supported FeO2 film, and the calculated oxidation state of iron is +2.95 (ferric state). Compared with Pt(111), the change of the surface work function of FeO/Pt(111) is negligible, while it is 1.24 eV for FeO2/Pt(111). The role of the surface dipole of the supported oxide film and the charge transfer of the ultrathin oxide film are discussed. (C) 2013, Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by Elsevier B.V. All rights reserved.
关键词[WOS]: ULTRATHIN OXIDE-FILMS ;  SCANNING-TUNNELING-MICROSCOPY ;  AUGMENTED-WAVE METHOD ;  CO OXIDATION ;  NICKEL-OXIDE ;  PT(111) ;  SURFACE ;  GROWTH ;  REACTIVITY ;  STABILITY
语种: 英语
WOS记录号: WOS:000318744600019
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137588
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:
Sun Dapeng,Li Weixue. A first-principles study of the structure, electronic properties, and oxygen binding of FeO/Pt(111) and FeO2/Pt(111)[J]. CHINESE JOURNAL OF CATALYSIS,2013,34(5):973-978.
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