| A Density Functional Theory Study on the Adsorption of CN on Ni(111) Surface |
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| 作者姓名： | LI Yia b HU Jian-Minga b c LI Jun-Qiana b② a |
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| 作者单位： | LI Yia，b HU Jian-Minga，b，c LI Jun-Qiana，b② a(College of Chemistry and Chemical Engineering，Fuzhou University，Fuzhou 350002，China) b (State Key Laboratory of Structural Chemistry，Fuzhou 350002，China) c (Scientific and Technical Section，Command Academy of Fuzhou，The Chinese People’s Police Army，Fuzhou 350002，China) |
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| 基金项目： | This work was supported by the National Natural Science Foundation of China (20273013，20303002)，the Fujian Province Key Foundation (K02012)，the State Key Laboratory of Structural Chemistry (020051) and Fuzhou University (2004XY04) |
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| 摘 要： | 1 INTRODUCTION Cyanide, CN, is an important free-radical mole-cule of one carbon chemistry, organic chemistry, free-radical chemistry and cosmochemistry. And the im-portant industrial processes, such as the Andrussovreaction, depend on the reactivity of CN bond1]. Thechemistry of cyanide is also important in the surfacechemistry of a number of C- and N-containing sys-tems1, . During the past decade, the adsorption of 2]CN and CN-containing molecules on transition metalsurfa…
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A Density Functional Theory Study on the Adsorption of CN on Ni(111) Surface |
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| LI Yi,HU Jian-ming,LI Jun-Qian.A Density Functional Theory Study on the Adsorption of CN on Ni(111) Surface[J].Chinese Journal of Structural Chemistry,2005,24(4). |
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| Authors: | LI Yi HU Jian-ming LI Jun-Qian |
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| Abstract: | The interaction of cyanide (CN) with different sites on Ni(111) surface is studied by using density functional theory (DFT). Ni19 cluster is used to simulate the surface. The present calculations show that the end-on bonded (through C atom) configuration is much more preferable than the side-on bonded CN or other configurations on the same adsorption site. For all adsorption modes, adsorption energies at the top, bridge, and three-fold sites on Ni(111) are comparable, with the bridge site of the end-on bonded CN (through C atom) more favorable than other adsorption sites. CN vibrational frequencies are red-shifted at all cases, except that the end-on CN bonded (through C atom) on the top site is blue-shifted. The bonding of CN on the Ni(111) surface is large- ly ionic. |
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| Keywords: | density functional theory adsorption cyanide Ni(111) surface |
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