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学科主题: 物理化学
题名: Reaction mechanism for methanol oxidation on Au(1 1 1): A density functional theory study
作者: Liu, Shuping1, 2, 3;  Jin, Peng4;  Zhang, Donghui2, 3;  Hao, Ce1;  Yang, Xueming2, 3
通讯作者: 刘淑萍
关键词: Gold catalysis ;  Methanol ;  Oxidation ;  Esterification ;  Density functional calculations
刊名: APPLIED SURFACE SCIENCE
发表日期: 2013-01-15
DOI: 10.1016/j.apsusc.2012.11.026
卷: 265, 页:443-451
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1102
产权排名: 2,1
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Physical ;  Materials Science, Coatings & Films ;  Physics, Applied ;  Physics, Condensed Matter
研究领域[WOS]: Chemistry ;  Materials Science ;  Physics
英文摘要: The microscopic reaction mechanism for methanol oxidation on Au(1 1 1) surface has been thoroughly investigated by means of density functional theory (DFT) computations. The adsorption geometries and energies were obtained for all the adsorbates, including the reactants, the products, and various possible intermediates on the metal. According to different oxygen conditions, we propose two possible reaction pathways for methanol oxidation on Au(1 1 1): (1) HCHO esterification: the intermediate formaldehyde and methoxy couple to yield methyl formate at low oxygen coverage or without the presence of oxygen atoms; (2) HCHO oxidation: the formaldehyde is oxidized to form formate at high oxygen coverage, which further dissociates to give CO2. Our study emphasizes the critical role of oxygen coverage during the methanol oxidation reaction, and can perfectly explain the difference in product distributions observed in previous experiments. (C) 2012 Elsevier B.V. All rights reserved.
关键词[WOS]: SUPPORTED GOLD CATALYSTS ;  AUGMENTED-WAVE METHOD ;  MINIMUM ENERGY PATHS ;  ELASTIC BAND METHOD ;  SELECTIVE OXIDATION ;  LOW-TEMPERATURE ;  ATOMIC OXYGEN ;  WATER DISSOCIATION ;  ALCOHOL OXIDATION ;  AEROBIC OXIDATION
语种: 英语
WOS记录号: WOS:000312958500071
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/117522
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.Dalian Univ Technol, State Key Lab Fine Chem, Dalian 116024, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
4.Hebei Univ Technol, Sch Mat Sci & Engn, Tianjin 300130, Peoples R China

Recommended Citation:
Liu, Shuping,Jin, Peng,Zhang, Donghui,et al. Reaction mechanism for methanol oxidation on Au(1 1 1): A density functional theory study[J]. APPLIED SURFACE SCIENCE,2013,265:443-451.
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