Thiophene adsorption and activation on MoP(001), gamma Mo2N(100), and Ni2P(001): Density functional theory studies

摘要

The adsorption and dissociation of thiophene on the MoP(001), gamma-Mo2N(100), and Ni2P(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-Mo2N(100) and Ni2P(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-Mo2N(100) has an energy barrier of 1.58 eV and is endothermic by 0.73 eV. On Ni2P(001) there are Ni3P2-and Ni3P-terminated surfaces. On the Ni3P2-terminated surface, the dissociation of the C-S bonds of adsorbed thiophene is endothermic, while it is exothermic on the Ni3P-terminated surface.