title: Thiophene adsorption and activation on MoP(001), gamma-Mo2N(100), and Ni2P(001): density functional theory studies.
abstract: 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.
authors.affiliation: State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, China.
authors.forename: Jun
authors.initials: J
authors.lastname: Ren
authors.forename: Chun-Fang
authors.initials: CF
authors.lastname: Huo
authors.forename: Xiao-Dong
authors.initials: XD
authors.lastname: Wen
authors.forename: Zhi
authors.initials: Z
authors.lastname: Cao
authors.forename: Jianguo
authors.initials: J
authors.lastname: Wang
authors.forename: Yong-Wang
authors.initials: YW
authors.lastname: Li
authors.forename: Haijun
authors.initials: H
authors.lastname: Jiao