Ren Jun, Huo Chun-Fang, Wen Xiao-Dong, Cao Zhi, Wang Jianguo, Li Yong-Wang, Jiao Haijun
State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, China.
J Phys Chem B. 2006 Nov 16;110(45):22563-9. doi: 10.1021/jp0640474.
The adsorption and dissociation of thiophene on the MoP(001), gamma-Mo(2)N(100), and Ni(2)P(001) surfaces have been computed by using the density functional theory method. It is found that thiophene adsorbs dissociatively on MoP(001), while nondissociatively on gamma-Mo(2)N(100) and Ni(2)P(001). On MoP(001), the dissociation of the C-S bonds is favored both thermodynamically and kinetically, while the break of the first C-S bond on gamma-Mo(2)N(100) has an energy barrier of 1.58 eV and is endothermic by 0.73 eV. On Ni(2)P(001) there are Ni(3)P(2)- and Ni(3)P-terminated surfaces. On the Ni(3)P(2)-terminated surface, the dissociation of the C-S bonds of adsorbed thiophene is endothermic, while it is exothermic on the Ni(3)P-terminated surface.
