A study of the mechanism of methyl iodide decomposition on Cu(110) surface: A UBI-QEP-based approach

The decomposition of methyl iodide on Cu(110) surface gives rise to the production of methane, ethane, and ethene over a wide range of its surface coverage. In this work a reaction mechanism based on the adsorption and subsequent surface dissociation(s) of methyl iodide followed by the recombination and desorption of the surface entities are proposed on the basis of the energetic criteria provided by the unity bond index-quadratic exponential potential method. To further amplify the arguments using the calculated activation energies of the surface reactions, desorptions, etc., the Arrhenius factor is obtained by simulation of the temperature-programmed desorption patterns fitted to the experimental findings. A surface species designated as "hot methyl" or energized methyl with specific and determined properties, its heat of adsorption and residence time, have been assumed and accounts for the reported discrepancies between the calculated and experimental carbon balance in the surface reactions.