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| A Periodic Density Functional Study on Adsorption Properties of Methoxy on Au（111） Surface | |
| 引用本文： | 刘书红,陈文凯,曹梅娟,陆春海,许莹,李俊篯.A Periodic Density Functional Study on Adsorption Properties of Methoxy on Au（111） Surface[J].结构化学,2006,25(1):53-58. |
| 作者姓名： | 刘书红 陈文凯 曹梅娟 陆春海 许莹 李俊篯 |
| 作者单位： | Department of Chemistry Fuzhou University Fuzhou 350002 China，Department of Chemistry Fuzhou University Fuzhou 350002 China，Department of Chemistry Fuzhou University Fuzhou 350002 China，China Academy of Engineering Physics Mianyang 621900 China，Department of Chemistry Fuzhou University Fuzhou 350002 China，Department of Chemistry Fuzhou University Fuzhou 350002 China，State Key laboratory of Structural Chemstry Fuzhou 350002 China |
| 摘 要： | 1INTRODUCTION Methoxy(CH3O)has been identified as the first intermediate in the decomposition of methanol on extensive list of clean transition metal surfaces,such as Ni(100)1],Cu(100)2,3],Cu(111)4],Ag(111)5],Au(110)6],Pd(111)7]and Ru(0001)8].The electronic structure of the metal is a determining factor in OH bond scission.In fact,group IB clean surfaces have shown very low activity towards this reaction,al-though there are reports on low amounts of methoxy formed on clean Cu(… |
| 关 键 词： | 密度函数理论 DFT 金（111） 表面吸附 CH3O 甲氧基 |
A Periodic Density Functional Study on Adsorption Properties of Methoxy on Au(111) Surface |
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| LIU Shu-Hong,CHEN Wen-Kai,CAO Mei-Juan,LU Chun-Hai,XU Ying,LI Jun-Qian.A Periodic Density Functional Study on Adsorption Properties of Methoxy on Au(111) Surface[J].Chinese Journal of Structural Chemistry,2006,25(1):53-58. | |
| Authors: | LIU Shu-Hong CHEN Wen-Kai CAO Mei-Juan LU Chun-Hai XU Ying LI Jun-Qian |
| Institution: | 1. Department of Chemistry, Fuzhou University, Fuzhou 350002, China 2. China Academy of Engineering Physics, Mianyang 621900, China 3. Department of Chemistry, Fuzhou University, Fuzhou 350002, China;State Key laboratory of Structural Chemstry, Fuzhou 350002, China |
| Abstract: | Adsorption of CH3O at four sites (top, bridge, hcp, fcc) on Au(111) surface has been investigated by density functional theory method at the generalized gradient approximation level. We have performed calculations on adsorption energies, structures, Mulliken charges and vibrational frequencies of CH3O on Au(111) surface with full-geometry optimization. The predicted results are compared with the available experimental observation. The calculated CH3O adsorption structure and stretching vibrational frequencies agree well with experimental ones, and precise determinations of adsorption sites are carried out. The most favorite adsorption on Au(111) occurs at the bridge site, and O C axis is tilted to the surface. However, on hollow sites (hcp, fcc) the species is adsorbed in an upright geometry (pseudo-C3v local symmetry). |
| Keywords: | density functional theory (DFT) Au(111) surface CH3O adsorption |
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