Density Functional Theory Study of Methyl Iodide Adsorption and Dissociation on Clean and K-Promoted beta-Mo2C Surfaces

作者：Pronsato M E^*; Pistonesi C; Juan A; Farkas A P; Bugyi L; Solymosi F

来源：Journal of Physical Chemistry C, 2011, 115(6): 2798-2804.

DOI：10.1021/jp110423w

We have studied the effect of K on the adsorption and dis sociation of methyl iodide on the beta-Mo2C(001) surface using density functional theory calculations, and the results were compared with experimental data. The most favorable sites for methyl iodide adsorption are 3-fold sites on both clean and K-promoted surface. The changes in the work function fit our model as the molecule withdraws charge from the surface. The C-I bond weakens when the molecule adsorbs on the surface, and this effect is more noticeable on the K-promoted surface. The dissociation to an I adsorbed atom and a methyl group adsorbed is energetically favorable for both surfaces, but there is a lower activation barrier on the K-doped surface.

• 出版日期2011-2-17