| 苯在Ru-Zn/Ru（0001）合金表面上的吸附——密度泛函研究 |
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| 引用本文： | 袁佩青,马悦铭,何惠民,程振民,袁渭康.苯在Ru-Zn/Ru（0001）合金表面上的吸附——密度泛函研究[J].中国科技论文在线,2008(12):905-910. |
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| 作者姓名： | 袁佩青 马悦铭 何惠民 程振民 袁渭康 |
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| 作者单位： | 华东理工大学联合化学反应工程研究所,化学工程国家重点实验室,上海200237 |
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| 摘 要： | 为了理解苯在Ru-Zn合金催化剂上的部分加氢催化机理,采用密度泛函方法对苯在Ru-Zn/Ru（0001）面上的吸附进行理论研究。计算结果表明,当苯的碳原子或者共轭双键直接位于表面Zn原子的atop位时,其吸附热较Ru（0001）面上的类似吸附状态下降约60%.Zn原子与苯环C原子之间的排斥作用导致苯环的成键轨道与表面Ru原子的价层轨道之间的空间对称性下降,从而不利于苯与合金表面的键合。当吸附位离开Zn原子时,邻近Zn原子对于苯的吸附基本没有影响。
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| 关 键 词： | 计算化学 Ru-Zn表面合金 吸附 密度泛函 苯 |
Adsorption of benzene on the Ru-Zn/Ru（0001） surface alloy surface：a density functional theory study |
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| YUAN Peiqing,MA Yueming,HE Huimin,CHENG Zhenmin,YUAN Weikang.Adsorption of benzene on the Ru-Zn/Ru（0001） surface alloy surface：a density functional theory study[J].Sciencepaper Online,2008(12):905-910. |
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| Authors: | YUAN Peiqing MA Yueming HE Huimin CHENG Zhenmin YUAN Weikang |
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| Institution: | (State Key Laboratory of Chemical Engineering,UNILAB,East China University of Science and Technology,Shanghai 200237,China) |
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| Abstract: | In this paper,the adsorption of benzene on the Ru-Zn/Ru（0001） surface alloy was investigated by density functional theory in order to improve the understanding to the reaction mechanism of the partial hydrogenation of benzene on the Ru-Zn alloy catalyst.Calculation results show that the heat of adsorption of benzene on the Ru-Zn/Ru（0001） surface decreases by about 60% when the adsorption sites are directly related to the Zn atoms.The repulsion between the Zn atom and the carbon atoms of benzene distorts the spatial symmetry between the bonding orbitals of benzene and the valence orbitals of the surface Ru atoms,which is unfavorable to the adsorption of benzene on the alloy surface.When the adsorption site doesn＇t involve the Zn atom,the neighboring Zn atom actually has no influence on the adsorption of benzene on the alloy surface. |
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| Keywords: | computational chemistry Ru-Zn surface alloy adsorption density functional theory benzene |
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