DICP OpenIR
Subject Area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)
KeywordGold Catalysis Methanol Oxidation Esterification Density Functional Calculations
Source PublicationAPPLIED SURFACE SCIENCE
2013-01-15
DOI10.1016/j.apsusc.2012.11.026
Volume265Pages:443-451
Indexed BySCI
SubtypeArticle
Department11
Funding Project1102
Contribution Rank2,1
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
WOS SubjectChemistry, Physical ; Materials Science, Coatings & Films ; Physics, Applied ; Physics, Condensed Matter
WOS Research AreaChemistry ; Materials Science ; Physics
WOS KeywordSUPPORTED GOLD CATALYSTS ; AUGMENTED-WAVE METHOD ; MINIMUM ENERGY PATHS ; ELASTIC BAND METHOD ; SELECTIVE OXIDATION ; LOW-TEMPERATURE ; ATOMIC OXYGEN ; WATER DISSOCIATION ; ALCOHOL OXIDATION ; AEROBIC OXIDATION
AbstractThe 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.
Language英语
WOS IDWOS:000312958500071
Citation statistics
Cited Times:15[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/117522
Collection中国科学院大连化学物理研究所
Corresponding AuthorLiu SP(刘淑萍)
Affiliation1.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
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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