| Density Functional Theory Study on the Adsorption of CN on Transition Metal M（100） （M = Ni,Pd, Pt,Cu, Ag and Au） Surfaces |
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| 作者姓名： | LI Yi ;NI Bi-Lian ;HU Jian-Ming ;ZHANG Yong-Fan ;CHEN Wen-Kai ;LI Jun-Qian |
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| 作者单位： | College of Chemistry and Chemical Engineering，Fuzhou University，Fuzhou 350002，China，State Key Laboratory of Structural Chemistry，Fujian Institute of Research on the Structure of Matter，The Chinese Academy of Sciences，Fuzhou，Fujian 350002，China，College of Chemistry and Chemical Engineering，Fuzhou University，Fuzhou 350002，China，College of Pharmacy，Fujian Medical University，Fuzhou 350004，China，Command Academy of Fuzhou，The Chinese People's Armed Police Force，Fuzhou 350002，China，College of Chemistry and Chemical Engineering，Fuzhou University，Fuzhou 350002，China，College of Chemistry and Chemical Engineering，Fuzhou University，Fuzhou 350002，China，State Key Laboratory of Structural Chemistry，Fujian Institute of Research on the Structure of Matter，The Chinese Academy of Sciences，Fuzhou，Fujian 350002，China |
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| 基金项目： | 国家自然科学基金，福建省自然科学基金，教育部跨世纪优秀人才培养计划，Initial Funding for Talents of Fuzhou University |
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| 摘 要： | The adsorption of cyanide on the top site of a series of transition metal M（100） （M = Cu, Ag, Au, Ni, Pd, Pt） surfaces via carbon and nitrogen atoms respectively, with the CN axis perpendicular to the surface, has been studied by means of density functional theory and cluster model. Geometry, adsorption energy and vibrational frequencies have been determined, and the present calculations show that the adsorption of CN through C-end on metal surface is more favorable than that via N-end for the same surface. The vibrational frequencies of CN for C-down configuration on surface are blue-shifted with respect to the free CN, which is contrary to the change of vibrational frequencies when CN is adsorbed by N-down structure. Furthermore, the charge transfer from surface to CN causes the increase of surface work function.
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| 关 键 词： | 吸附 密度泛函理论 金属表面迁移 氰化物 |
Density Functional Theory Study on the Adsorption of CN on Transition Metal M(100) (M = Ni, Pd, Pt, Cu, Ag and Au) Surfaces |
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| LI Yi,;NI Bi-Lian,;HU Jian-Ming,;ZHANG Yong-Fan,;CHEN Wen-Kai,;LI Jun-Qian.Density Functional Theory Study on the Adsorption of CN on Transition Metal M(100) (M = Ni, Pd, Pt, Cu, Ag and Au) Surfaces[J].Chinese Journal of Structural Chemistry,2008,27(8):1002-1008. |
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| Authors: | LI Yi NI Bi-Lian HU Jian-Ming ZHANG Yong-Fan CHEN Wen-Kai LI Jun-Qian |
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| Abstract: | The adsorption of cyanide on the top site of a series of transition metal M(100) (M = Cu, Ag, Au, Ni, Pd, Pt) surfaces via carbon and nitrogen atoms respectively, with the CN axis perpendicular to the surface, has been studied by means of density functional theory and cluster model. Geometry, adsorption energy and vibrational frequencies have been determined, and the present calculations show that the adsorption of CN through C-end on metal surface is more favorable than that via N-end for the same surface. The vibrational frequencies of CN for C-down configuration on surface are blue-shifted with respect to the free CN, which is contrary to the change of vibrational frequencies when CN is adsorbed by N-down structure. Furthermore, the charge transfer from surface to CN causes the increase of surface work function. |
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| Keywords: | adsorption density functional theory transition metal(100) surfaces cyanide |
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