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学科主题物理化学
Reaction mechanism for methanol oxidation on Au(1 1 1): A density functional theory study
Liu, Shuping1,2,3; Jin, Peng4; Zhang, Donghui2,3; Hao, Ce1; Yang, Xueming2,3; Liu SP(刘淑萍)
关键词Gold Catalysis Methanol Oxidation Esterification Density Functional Calculations
刊名APPLIED SURFACE SCIENCE
2013-01-15
DOI10.1016/j.apsusc.2012.11.026
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
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
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.
语种英语
WOS记录号WOS:000312958500071
引用统计
被引频次:14[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/117522
专题中国科学院大连化学物理研究所
通讯作者Liu SP(刘淑萍)
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
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GB/T 7714
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.
APA Liu, Shuping,Jin, Peng,Zhang, Donghui,Hao, Ce,Yang, Xueming,&刘淑萍.(2013).Reaction mechanism for methanol oxidation on Au(1 1 1): A density functional theory study.APPLIED SURFACE SCIENCE,265,443-451.
MLA Liu, Shuping,et al."Reaction mechanism for methanol oxidation on Au(1 1 1): A density functional theory study".APPLIED SURFACE SCIENCE 265(2013):443-451.
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