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题名: First principle study of ethanol adsorption and formation of hydrogen bond on Rh(111) surface
作者: Yang, Ming-Mei;  Bao, Xin-He;  Li, Wei-Xue
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2007-05-24
DOI: 10.1021/jp0686184
卷: 111, 期:20, 页:7403-7410
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: Density functional theory (DFT) calculations are performed to study the ethanol adsorption on Rh(111) surfaces. Various adsorption modes, including monomer, dimer, and one-dimensional (1D) chain, are investigated and analyzed in details from energetic, geometrical, vibrational, and electronic points of view, which lead to valuable insights into alcohol molecules adsorption on metal surfaces. It is found that ethanol molecules prefer to adsorb at atop sites and bind to the surfaces through the oxygen atom, independent of the coverage and adsorption modes. The adsorption is exothermic, and the average adsorption energy is -0.5 eV per molecule. Adsorbed ethanol molecules are energetically favorable to agglomerate to dimer and chain by formation of the hydrogen bond. The ethanol adsorption induces significant red shift of the hydroxyl stretching vibration (nu(OH)). It is found that the red shifts are very sensitive to the coverage and adsorption modes. Depending on the nature of the H-bond, be it H-acceptor or H-donor sharing, there is a distinct pair of nu(OH) vibration, which can be seen as the fingerprint of the existence of hydroxyl-contained molecules and the formation of the H-bond. Our results show that the interaction between adsorbate and substrate and the H-bonding between adsorbed ethanol molecules can result in the overall red shift of nu(OH) to the magnitude of 769 cm(-1).
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  METHANOL DECOMPOSITION ;  INFRARED-SPECTROSCOPY ;  C-C ;  LIQUID ETHANOL ;  PT(111) ;  DFT ;  PALLADIUM ;  CLUSTERS ;  NI(111)
语种: 英语
WOS记录号: WOS:000246569800025
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140747
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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Catalysis, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China

Recommended Citation:
Yang, Ming-Mei,Bao, Xin-He,Li, Wei-Xue. First principle study of ethanol adsorption and formation of hydrogen bond on Rh(111) surface[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2007,111(20):7403-7410.
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