DICP OpenIR
Density functional theory study of CHx (x=1-3) adsorption on clean and CO precovered Rh(111) surfaces
Yang, Ming-Mei; Bao, Xin-He; Li, Wei-Xue
刊名JOURNAL OF CHEMICAL PHYSICS
2007-07-14
DOI10.1063/1.2751155
127期:2
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Physics, Atomic, Molecular & Chemical
研究领域[WOS]Physics
关键词[WOS]ABSORPTION INFRARED-SPECTROSCOPY ; AB-INITIO ; CYCLOHEXANE ADSORPTION ; MOLECULAR ADSORPTION ; METHANE DISSOCIATION ; RU(0001) SURFACE ; METHYL RADICALS ; CARBON-MONOXIDE ; CHEMISORPTION ; NI(111)
英文摘要CHx (x=1-3) adsorptions on clean and CO precovered Rh(111) surfaces were studied by density functional theory calculations. It is found that CHx (x=1-3) radicals prefer threefold hollow sites on Rh(111) surfaces, and the bond strength between CHx and Rh(111) follows the order of CH3 < CH2 < CH. A slight attraction between adsorbed CHx and CHx, CHx and CO, CO and CO radicals/molecules at coverage of 1/9-1/4 ML is found, and considerable repulsion is built up at coverage higher than 1/4 ML. It is found that CHx adsorption results in the reduction of work function due to charge transfer from the adsorbates to the substrate. For CH3 adsorption, charge accumulation between the substrate and carbon atom is identified, which results in C-H stretch mode softening. For CO precovered surfaces, the mode softening is prevented due to the weakened interaction between CHx and substrates from repulsive interaction between adsorbates. Conversely, the overall charge transfer from the CHx (x=1-3) to the substrate enhances the charge back donation from the substrate to the empty antibonding states of adsorbed carbon monoxide, which results in the softness of the C-O stretch, respectively. The C 1s surface core-level shifts for CHx with and without the presence of CO were calculated, and a negative shift with respect to the carbon in atop CO on Rh(111) is found, and the negative shift follows the order of CO < CH3 < CH2 < CH. The results are analyzed in details by difference of charge density and projected density of states. (C) 2007 American Institute of Physics.
语种英语
WOS记录号WOS:000248020000031
引用统计
被引频次:14[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140692
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 Lab 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. Density functional theory study of CHx (x=1-3) adsorption on clean and CO precovered Rh(111) surfaces[J]. JOURNAL OF CHEMICAL PHYSICS,2007,127(2).
APA Yang, Ming-Mei,Bao, Xin-He,&Li, Wei-Xue.(2007).Density functional theory study of CHx (x=1-3) adsorption on clean and CO precovered Rh(111) surfaces.JOURNAL OF CHEMICAL PHYSICS,127(2).
MLA Yang, Ming-Mei,et al."Density functional theory study of CHx (x=1-3) adsorption on clean and CO precovered Rh(111) surfaces".JOURNAL OF CHEMICAL PHYSICS 127.2(2007).
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。