Monte Carlo simulation studies of the catalytic combustion of methane

Abstract

A Monte Carlo (MC) simulation is carried out of the catalytic oxidation of methane based on the pseudo-Langmuir-Hinshelwood (LH) mechanism proposed by Iglesia et al., that attempts to interpret the behavior of this reaction, which from experiments is assumed to be of the Mars-van Krevelen type. The results interpret reasonably some experimental findings (reaction order with respect to H2O, CH4, activity and structural sensitivity) if certain criteria based on the experiment and some laboratory data for the kinetic and thermodynamic parameters from the literature are considered.