Kinetic Monte Carlo simulation of molecular processes on supported metal particles

Abstract

A general model is proposed to describe the kinetics of molecular reactions taking place on supported metal particles, which are deformed by the effect of temperature, through kinetic Monte Carlo simulations. The model is applied to the study of the CO oxidation reaction. The effects of adsorbate-adsorbate and adsorbate-metal interactions and of CO and metal atoms diffusion on the reaction window and the overall reaction rate are determined.