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

M. E. PRONSATO; C. PISTONESI; A. JUAN; A. P. FARKAS; L. BUGYI; F. SOLYMOSI

JOURNAL OF PHYSICAL CHEMISTRY C

AMER CHEMICAL SOC

Año: 2011 vol. 115 p. 2798 - 2804

1932-7447

We have studied the effect of K on the adsorption and dissociation of methyl Iodide on the beta-MoC(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 surface, this effect is more noticeable on the K promoted surface. 2The dissociation to an I adsorbed atom and a methyl group adsorbed is energetically favourable for both surfaces but there is a lower activation barrier on the K-doped surface.