Toward Understanding the Formation of Coke during the MCS Reaction: A Theoretical Approach

Le résumé fourni par la source

High Resolution Image Download MS PowerPoint Slide In the Müller–Rochow process, where CH 3 Cl reacts with silicon to form methylchlorosilanes, copper is used as a catalyst. To provide insight into mechanisms leading to coke formation in the process, the interactions and decomposition of CH 3 Cl with four different surface orientations of copper were investigated by means of density functional theory. CH 3 Cl adsorbs weakly on the different surfaces, and decomposition occurs preferentially by splitting the C–Cl bond, leaving CH 3 and Cl on the surface. Dehydrogenation of CH 3 can be considered as a key step toward coke formation as the presence of CH 2 can lead to C–C bond coupling or further dehydrogenation. All surfaces investigated, Cu(100), Cu(111), Cu(410) and Cu(221), show that CH 2 formation is thermodynamically favorable relative to gaseous CH 3 Cl, and the path with lowest energy barriers is found for the Cu(410) surface.

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