Abstract
Reactions between gas phase molecules and solid silicon are fundamental in valorisation process of Si. In the Rochow-Müller process methyl chloride is reacted with Si to form Si(CH3)2Cl2 (M2). The process has been known since the 1940s, but the details of the reaction system at the molecular level is still subject to investigations due to its complexity. The gas molecules react with atoms at the particle surfaces and eventually extract Si. This means that the surface is inherently dynamic, not only because of rearrangements that are thermally induced or due to the adsorptions, but also because it is continuously depleted of Si atoms. The goal of the ongoing work is to elucidate these complex mechanisms with modelling at the atomistic scale, focusing both on the reactions between gas phase atoms and surfaces and on the dynamics of the bulk and surface materials. A plausible path for the extraction of Si from a Cu(111) surface by CH3Cl is presented as well as first results on investigations of the dynamic surfaces.