Catalysis Letters, Vol.143, No.2, 176-183, 2013
Monte Carlo Simulations and Theoretical Mean Field Analysis of Two Sites in the Oxidation of CO Over Cu0.1Ce0.9O2-y with Oxygen Supplied as the Gas and from the Catalyst's Bulk
A 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.
Keywords:Heterogeneous catalysis;Catalysis;CO oxidation;Processes and reactions;Monte Carlo;Mean field theory