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学科主题: 物理化学
题名: First-Principles Study of Methanol Oxidation into Methyl Formate on Rutile TiO2(110)
作者: Lang, Xiufeng1, 5;  Wen, Bo1, 3, 4;  Zhou, Chuanyao2;  Ren, Zefeng3, 4;  Liu, Li-Min1
通讯作者: 刘利民
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2014-08-28
DOI: 10.1021/jp505674g
卷: 118, 期:34, 页:19859-19868
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Physical ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary
研究领域[WOS]: Chemistry ;  Science & Technology - Other Topics ;  Materials Science
英文摘要: The detailed oxidation of methanol into methyl formate on perfect and defect rutile TiO2(110) surfaces was explored based on first-principles calculations. Based on the calculated energy barriers of elementary steps, a pathway was identified for methanol oxidation on both surfaces. The reaction proceeds through a direct coupling of methoxy and formaldehyde to produce the intermediate hemiacetal, which leads to methyl formate. Kinetics of elementary steps further shows that methanol dissociation at surface oxygen vacancy greatly changes the reaction rates of the sequential reaction steps on the defect surface, making them quite different from those occurring at the Ti-5c sites on both surfaces. In addition, small diffusion barriers of formaldehyde demonstrate that it can move freely from the adsorption sites to the reactive sites on the surfaces to produce the hemiacetal. These findings may provide insights into the complete oxidation mechanism for methanol on TiO2, and demonstrate a green and benign route for the synthesis of ester directly from alcohols or from alcohols and aldehydes.
关键词[WOS]: MINIMUM ENERGY PATHS ;  ELASTIC BAND METHOD ;  AQUEOUS SURROUNDINGS ;  PHOTOCATALYTIC DISSOCIATION ;  TIO2 PHOTOCATALYSIS ;  TITANIA ANATASE ;  SADDLE-POINTS ;  GAS-PHASE ;  SURFACE ;  MECHANISM
语种: 英语
WOS记录号: WOS:000341122200038
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/144515
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.Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China
3.Peking Univ, ICQM, Beijing 100871, Peoples R China
4.Peking Univ, Sch Phys, Beijing 100871, Peoples R China
5.Hebei Normal Univ Sci & Technol, Dept Phys, Qinhuangdao 066004, Peoples R China

Recommended Citation:
Lang, Xiufeng,Wen, Bo,Zhou, Chuanyao,et al. First-Principles Study of Methanol Oxidation into Methyl Formate on Rutile TiO2(110)[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2014,118(34):19859-19868.
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