Monte Carlo Simulations and Theoretical Mean Field Analysis of Two Sites in the Oxidation of CO Over Cu_0.1Ce_0.9O_2−y with Oxygen Supplied as the Gas and from the Catalyst’s Bulk

Abstract

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 Cu_0.1Ce_0.9O_2−y . The simulations reproduce adequately the published experimental results and the theoretical study allows the observation of some microscopic behaviour shown by this system.

Graphical Abstract

Simulation of the production $R_{{{\text{CO}}_{ 2} }}$ at 200 °C as a function of origin of the oxygen. (filled square) Total $R_{{{\text{CO}}_{ 2} }}$, (filled circle) $R_{{{\text{CO}}_{ 2} }}$ from the surface (opened circle) $R_{{{\text{CO}}_{ 2} }}$ from the bulk of the catalyst.