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题名: Coverage Dependence of Methanol Dissociation on TiO2(110)
作者: Liu, Shuo1, 2, 5;  Liu, An-an1, 2, 5;  Wen, Bo1, 2, 3;  Zhang, Ruidan1, 2, 5;  Zhou, Chuanyao4;  Liu, Li-Min3;  Ren, Zefeng1, 2, 5
刊名: JOURNAL OF PHYSICAL CHEMISTRY LETTERS
发表日期: 2015-08-20
DOI: 10.1021/acs.jpclett.5b01417
卷: 6, 期:16, 页:3327-3334
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 ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Science & Technology - Other Topics ;  Materials Science ;  Physics
英文摘要: Although the photochemistry of methanol on TiO2(110) has been widely investigated as a prototypical model of the photocatalytic reaction of organic molecules, the most fundamental question of the adsorption state of methanol on TiO2(110) is still unclear. We have investigated the adsorption of methanol on TiO2(110) using sum frequency generation vibrational spectroscopy (SFG-VS) and density functional theory (DFT) calculations. The SFG results indicate the dissociation of methanol is highly dependent on the coverage. The DFT calculations suggest that the methanol prefers the partially dissociated structure at low coverage, whereas the second layer methanol, which is hydrogen-bonded to the bridge-bonded oxygen site, largely blocks the dissociation of the first layer methanol. Our results not only resolves a long-standing debate regarding the adsorption state of methanol on TiO2(110) but also provides a detailed insight into the adsorption structure and sheds light on the photochemistry on this surface at the molecular level.
关键词[WOS]: SUM-FREQUENCY GENERATION ;  H STRETCHING VIBRATIONS ;  RUTILE TIO2(110) ;  METHYL FORMATE ;  TIO2 110 ;  PHOTOCATALYTIC DISSOCIATION ;  INFRARED-SPECTROSCOPY ;  DEFECTIVE TIO2(110) ;  ALIPHATIC-ALCOHOLS ;  SURFACE SCIENCE
语种: 英语
WOS记录号: WOS:000360027000031
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146476
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.Peking Univ, Int Ctr Quantum Mat, Beijing 100871, Peoples R China
2.Peking Univ, Sch Phys, Beijing 100871, Peoples R China
3.Beijing Computat Sci Res Ctr, Beijing 100094, Peoples R China
4.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China
5.Collaborat Innovat Ctr Quantum Matter, Beijing 100871, Peoples R China

Recommended Citation:
Liu, Shuo,Liu, An-an,Wen, Bo,et al. Coverage Dependence of Methanol Dissociation on TiO2(110)[J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS,2015,6(16):3327-3334.
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