Chinese Journal of Catalysis

Chinese Journal of Catalysis ›› 2010, Vol. 31 ›› Issue (1): 49-55.

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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

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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