Density functional theory study of methyl iodide adsorption and dissociation on clean and K-promoted β-Mo2C surfaces
- Pronsato, Maria Estela
- Pistonesi, Carolina
- Juan, Alfredo
- Farkas, A. P.
- Bugyi, L.
- Solymosi, F.
DOIAbstract
We have studied the effect of K on the adsorption and dissociation of methyl iodide on the β-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. © 2011 American Chemical Socie...
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