Monte Carlo simulations in the preferential oxidation of carbon monoxide on a copper-ceria catalyst

Abstract

A kinetic Monte Carlo simulation algorithm has been developed for the preferential oxidation of CO over the nanostructured catalyst Cu0.1Ce0.9O2− based on a recent mechanism from the literature. Among other results, the simulations reproduce qualitatively recently published experimental information, showing, for example, a maximum of CO2 production versus temperature at T=Tmax, a continuous increase of H2O production for T>Tmax, and a decrease of the selectivity from a value approximately equal to 1.0 at T=Tmax. Production of CO2 also shows a maximum with CO concentration in the gas phase, corresponding to a minimum of H2O production.