催化学报

催化学报 ›› 2010, Vol. 31 ›› Issue (1): 49-55.

• 研究论文 • 上一篇    下一篇

2-氯噻吩在 Rh(111) 表面吸附的密度泛函理论研究

陈展虹1,2, 丁开宁1, 徐香兰1, 李俊篯1,3   

  1. 1 福州大学化学系, 福建福州 350002 2 福建教育学院信息技术系, 福建福州 350001 3 中国科学院福建物质结构研究所结构化学国家重点实验室, 福建福州 350002
  • 收稿日期:2010-01-25 出版日期:2010-01-25 发布日期:2010-01-25

A Density Functional Theory Study of 2-Chlorothiophene Adsorption on Rh(111) Surface

CHEN Zhanhong1,2, DING Kaining1, XU Xianglan1, LI Junqian1,3,*   

  1. 1Department of Chemistry, Fuzhou University, Fuzhou 350002, Fujian, China 2Department of Information Technology, Fujian Education College, Fuzhou 350001, Fujian, China 3State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, China
  • Received:2010-01-25 Online:2010-01-25 Published:2010-01-25

PDF

1082

被引次数

7

摘要： 采用密度泛函理论探讨了 2-氯噻吩分子在 Rh(111) 表面上吸附行为. 结果表明, 平行的 hol 位及 bridge 位上的吸附最稳定. 吸附后, 2-氯噻吩键长发生明显变化, 分子平面被扭曲, 分子中 C–H(Cl, S) 相对于金属表面倾斜上翘. 垂直吸附模式不如平行吸附模式稳定, 但吸附后噻吩环未发生变形. hol 及 bridge 吸附模式下 2-氯噻吩的芳香性已遭破坏, 噻吩环上的碳原子呈现准 sp3 杂化. 在平行的 hol 位吸附后, 2-氯噻吩环累计得到 0.77 个电子, 而 Rh(111) 表面累计失去 1.19 个电子.

关键词: 2-氯噻吩, 铑, 密度泛函理论, 吸附, 平板模型

Abstract: 2-Chlorothiophene adsorbed on Rh(111) surface was investigated by the density functional theory. The results showed that 2-chlorothiophene was adsorbed preferably at the hol and bridge sites with the adsorbate molecular plane parallel to the Rh(111) surface. After adsorption, the molecular plane of the adsorbate was distorted along with the corresponding changes of bond lengths. The C–H(Cl, S) bonds tilted away from the surface. The upright adsorption was less stable than the parallel adsorption; however, the 2-thiophene ring remained flat. After the 2-chlorothiophene molecule was adsorbed on the surface at the hol and bridge sites, its aromaticity was damaged and the C atoms were a characteristic of sp3 hybrid. The 2-chlorothiophene molecule altogether obtained 0.77 electrons after the adsorption, while the metal surface altogether lost 1.19 electrons.

Key words: 2-chlorothiophene, rhodium, density functional theory, adsorption, slab model