DICP OpenIR
First principle study of ethanol adsorption and formation of hydrogen bond on Rh(111) surface
Yang, Ming-Mei; Bao, Xin-He; Li, Wei-Xue
刊名JOURNAL OF PHYSICAL CHEMISTRY C
2007-05-24
DOI10.1021/jp0686184
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
关键词[WOS]DENSITY-FUNCTIONAL THEORY ; METHANOL DECOMPOSITION ; INFRARED-SPECTROSCOPY ; C-C ; LIQUID ETHANOL ; PT(111) ; DFT ; PALLADIUM ; CLUSTERS ; NI(111)
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).
语种英语
WOS记录号WOS:000246569800025
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140747
专题中国科学院大连化学物理研究所
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
推荐引用方式
GB/T 7714
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.
APA Yang, Ming-Mei,Bao, Xin-He,&Li, Wei-Xue.(2007).First principle study of ethanol adsorption and formation of hydrogen bond on Rh(111) surface.JOURNAL OF PHYSICAL CHEMISTRY C,111(20),7403-7410.
MLA Yang, Ming-Mei,et al."First principle study of ethanol adsorption and formation of hydrogen bond on Rh(111) surface".JOURNAL OF PHYSICAL CHEMISTRY C 111.20(2007):7403-7410.
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Yang, Ming-Mei]的文章
[Bao, Xin-He]的文章
[Li, Wei-Xue]的文章
百度学术
百度学术中相似的文章
[Yang, Ming-Mei]的文章
[Bao, Xin-He]的文章
[Li, Wei-Xue]的文章
必应学术
必应学术中相似的文章
[Yang, Ming-Mei]的文章
[Bao, Xin-He]的文章
[Li, Wei-Xue]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。