First-Principles Study of Methanol Oxidation into Methyl Formate on Rutile TiO2(110)
文献类型：期刊论文
| 作者 | Lang, Xiufeng1,5; Wen, Bo1,3,4; Zhou, Chuanyao2; Ren, Zefeng3,4; Liu, Li-Min1 |
| 刊名 | journal of physical chemistry c
 |
| 出版日期 | 2014-08-28 |
| 卷号 | 118期号:34页码:19859-19868 |
| 通讯作者 | 刘利民 |
| 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. |
| WOS标题词 | science & technology ; physical sciences ; technology |
| 学科主题 | 物理化学 |
| 类目[WOS] | chemistry, physical ; nanoscience & nanotechnology ; materials science, multidisciplinary |
| 研究领域[WOS] | chemistry ; science & technology - other topics ; materials science |
| 关键词[WOS] | minimum energy paths ; elastic band method ; aqueous surroundings ; photocatalytic dissociation ; tio2 photocatalysis ; titania anatase ; saddle-points ; gas-phase ; surface ; mechanism |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000341122200038 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/144515]  |
| 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.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 |
| 推荐引用方式 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.(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. |
入库方式： OAI收割
来源：大连化学物理研究所
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