DICP OpenIR
Subject Area物理化学
First-Principles Study of Methanol Oxidation into Methyl Formate on Rutile TiO2(110)
Lang, Xiufeng1,5; Wen, Bo1,3,4; Zhou, Chuanyao2; Ren, Zefeng3,4; Liu, Li-Min1; Liu LM(刘利民)
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
2014-08-28
DOI10.1021/jp505674g
Volume118Issue:34Pages:19859-19868
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science
WOS KeywordMINIMUM ENERGY PATHS ; ELASTIC BAND METHOD ; AQUEOUS SURROUNDINGS ; PHOTOCATALYTIC DISSOCIATION ; TIO2 PHOTOCATALYSIS ; TITANIA ANATASE ; SADDLE-POINTS ; GAS-PHASE ; SURFACE ; MECHANISM
AbstractThe 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.
Language英语
WOS IDWOS:000341122200038
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/144515
Collection中国科学院大连化学物理研究所
Corresponding AuthorLiu LM(刘利民)
Affiliation1.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
GB/T 7714
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.
APA Lang, Xiufeng,Wen, Bo,Zhou, Chuanyao,Ren, Zefeng,Liu, Li-Min,&刘利民.(2014).First-Principles Study of Methanol Oxidation into Methyl Formate on Rutile TiO2(110).JOURNAL OF PHYSICAL CHEMISTRY C,118(34),19859-19868.
MLA Lang, Xiufeng,et al."First-Principles Study of Methanol Oxidation into Methyl Formate on Rutile TiO2(110)".JOURNAL OF PHYSICAL CHEMISTRY C 118.34(2014):19859-19868.
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