Reaction mechanisms in formation of silicon carbide using SiO and CH4 gases on various solid surfaces

ABSTRACT: As one of the most important non-oxide materials for abundant industrial applications, Silicon Carbide (SiC) can be produced by carbothermic reduction of silicon oxide using natural gas (methane, CH4). In this study, Molecular Dynamics (MD) using a reactive force field ReaxFF has been employed to examine the initial stages of reactions involving a gas mixture of SiO and CH4 on various solid surfaces, such as β-SiC, graphite sheets, iron, and amorphous SiO2. The MD results showed that the fast formation of SiO clusters played an important role on such reactions. High SiO temperature enhanced single SiC molecule formation on SiC surface. Although SiC molecule could be formed on the graphite environment, it has not found any occurrence of such reaction on iron and SiO2 surfaces within the simulation time so far.