Monte Carlo Simulations and Theoretical Mean Field Analysis of Two Sites in the Oxidation of CO Over Cu0.1Ce0.9O22y with Oxygen Supplied as the Gas and from the Catalyst’s Bulk

Abstract

kinetic Monte Carlo simulation algorithm and a theoretical mean field study of two sites is developed to interpret a redox mechanism based on that proposed by Sedmak et al. for the oxidation of CO over the nanostructured catalyst Cu0.1Ce0.9O2-y. The simulations reproduce adequately the published experimental results and the theoretical study allows the observation of some microscopic behaviour shown by this system.