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| DFT Study of Thiophene Adsorption on the Pd（111） and Pt（111） Surfaces | |
| 引用本文： | 陈展虹,丁开宁,徐香兰,李俊篯.DFT Study of Thiophene Adsorption on the Pd（111） and Pt（111） Surfaces[J].结构化学,2010,29(3):365-376. |
| 作者姓名： | 陈展虹 丁开宁 徐香兰 李俊篯 |
| 作者单位： | Department;Information;Technology;Fujian;Education;College;Chemistry;Fuzhou;University;State;Laboratory;Structural;Institute;Research;Structure;Matter;Chinese;Academy;Sciences; |
| 基金项目： | Supported by the National Natural Science Foundation of China (No 20273013);;the Important Special Foundation of Fujian Province (No 2005HZ01-2-6);;the Natural Education Department Foundation of PhD Unit (No 20050386003) |
| 摘 要： | Thiophene adsorption on the(111) surfaces of Pd and Pt have been investigated by density functional theory.The results indicate that the adsorption at the hollow sites is the most stable.To our interest,the molecular plane of thiophene ring is distorted with C=C bond being elongated to 1.450 and C-C bond being shortened to 1.347 ,and the C-H bonds tilt 13.91～44.05o away from this plane.Furthermore,analysis on population and density of states verified the calculated adsorption geometries.Finally,charge analysis suggests that thiophene molecule is an electron acceptor,reflecting the interaction between the lone pair of sulfur and the d-orbitals of metal. |
| 关 键 词： | 密度泛函理论 吸附性能 表面吸附 噻吩 轨道相互作用 调查结果 密度计算 电荷分析 |
DFT Study of Thiophene Adsorption on the Pd(111)and Pt(111)Surfaces |
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| CHEN Zhan-Hong,DING Kai-Ning,XU Xiang-Lan,LI Jun-Qian.DFT Study of Thiophene Adsorption on the Pd(111)and Pt(111)Surfaces[J].Chinese Journal of Structural Chemistry,2010,29(3):365-376. | |
| Authors: | CHEN Zhan-Hong DING Kai-Ning XU Xiang-Lan LI Jun-Qian |
| Institution: | 1. Department of Information Technology,Fujian Education College,Fuzhou 350001,China; Department of Chemistry,Fuzhou University,Fuzhou 350108,China 2. Department of Information Technology,Fujian Education College,Fuzhou 350001,China 3. Department of Information Technology,Fujian Education College,Fuzhou 350001,China; State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,Chinese Academy |
| Abstract: | Thiophene adsorption on the(111)surfaces of Pd and Pt have been investigated by density functional theory.The results indicate that the adsorption at the hollow sites is the most stable.To our interest,the molecular plane of thiophene ring is distorted with C=C bond being elongated to 1.450 A and C-C bond being shortened to 1.347 A,and the C-H bonds tilt 13.91～44.05° away from this plane.Furthermore,analysis on population and density of states verified the calculated adsorption geometries.Finally,charge analysis suggests that thiophene molecule is an electron acceptor,reflecting the interaction between the lone pair of sulfur and the d-orbitals of metal. |
| Keywords: | thiophene palladium platinum DFT calculations adsorption (111)surface |
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