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 = T-max, a continuous increase of H2O production for T > T-max, and a decrease of the selectivity from a value approximately equal to 1.0 at T = T-max. Production of CO2 also shows a maximum with CO concentration in the gas phase, corresponding to a minimum of H2O production. (C) 2014 Elsevier B.V. All rights reserved.