| A DFT Study of Thiophene Adsorption on the Rh（111） Surfaces |
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| 引用本文： | 陈展虹,丁开宁,徐香兰,李俊篯.A DFT Study of Thiophene Adsorption on the Rh（111） Surfaces[J].结构化学,2010,29(1):93-101. |
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| 作者姓名： | 陈展虹 丁开宁 徐香兰 李俊篯 |
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| 作者单位： | Department;Chemistry;Fuzhou;University;Information;Technology;Fujian;Education;College; |
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| 基金项目： | supported by the Special Foundation for Young Scientists of Fuzhou University (XRC-0644);;Sci & Tech Promotion Foundation of Fuzhou University (XJJ-0605);;the Key Project of Fujian Province (2005HZ01-2-6);;Ph D Programs Foundation of Ministry of Education of China (20050386003);;the National Natural Science Foundation of China (20273013);;Natural Science Foundation of Fujian Province (2002F010) |
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| 摘 要： | Thiophene adsorption on the Rh(111) surfaces has been investigated by density functional theory.The results show that the adsorption at the hollow and bridge sites is the most stable.The molecular plane of the thiophene ring is distorted,the C=C bond is stretched to 1.448 and the C-C bond is shortened to 1.390.The C-H bonds tilt 22～42oaway from the surface.The calculated adsorption geometries are in reasonable agreement with population analysis and density of states.The thiophene molecule obtains 0.74 electrons,reflecting the interaction between the lone pair of sulfur and the d-orbitals of metal.The reaction paths and transition states for desulfurization of the molecule have been investigated.The bridge adsorption structure of thiophene leads to a thiol via an activated reaction with an energetic barrier of 0.30 eV.This second step is slightly difficult,and dissociation into a C4H4 fragment and a sulfur atom is possible,with an energetic barrier of 0.40 eV.
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| 关 键 词： | 密度泛函理论 表面吸附 噻吩 密度功能理论 铑 反应途径 相互作用 吸附结构 |
A DFT Study of Thiophene Adsorption on the Rh(111)Surfaces |
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| CHEN Zhan-Hong,DING Kai-Ning,XU Xiang-Lan,LI Jun-Qian.A DFT Study of Thiophene Adsorption on the Rh(111)Surfaces[J].Chinese Journal of Structural Chemistry,2010,29(1):93-101. |
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| Authors: | CHEN Zhan-Hong DING Kai-Ning XU Xiang-Lan LI Jun-Qian |
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| Institution: | 1. Department of Chemistry,Fuzhou University,Fuzhou 350108,China;Department of information Technology,Fujian Education College,Fuzhou 350001,China
2. Department of Chemistry,Fuzhou University,Fuzhou 350108,China |
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| Abstract: | Thiophene adsorption on the Rh(111)surfaces has been investigated by density functional theory.The results show that the adsorption at the hollow and bridge sites is the most stable.The molecular plane of the thiophene ring is distorted,the C=C bond is stretched to 1.448 (A)and the C-C bond is shortened to 1.390 (A).The C-H bonds tilt 22～42°away from the surface.The calculated adsorption geometries are in reasonable agreement with population analysis and density of states.The thiophene molecule obtains 0.74 electrons,reflecting the interaction between the lone Pair of sulfur and the d-orbitals of metal.The reaction paths and transition states for desulfurization of the molecule have been investigated.The bridge adsorption structure of thiophene Icads to a thiol via an activated reaction with an energetic barrier of 0.30 eV.This second step is slightly difficult,and dissociation into a C_4H_4 fragment and asulfuratom is possible,with an energetic barrier of 0.40eV. |
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| Keywords: | thiophene rhodium DFT calculations adsorption (111)surface |
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