Reaction mechanism for methanol oxidation on Au(1 1 1): A density functional theory study

	Reaction mechanism for methanol oxidation on Au(1 1 1): A density functional theory study
	Liu, Shuping 1,2,3; Jin, Peng 4; Zhang, Donghui 2,3; Hao, Ce 1; Yang, Xueming 2,3
刊名	applied surface science
	2013-01-15
卷号	265 页码:443-451
关键词	Gold catalysis Methanol Oxidation Esterification Density functional calculations
通讯作者	刘淑萍
产权排序	2,1
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.
学科主题	物理化学
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000312958500071
公开日期	2013-10-11
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/117522]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
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
推荐引用方式 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.(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.