Kinetic Monte Carlo simulations of the partial oxidation of methanol on oxygen-covered Cu(1Â 1Â 0)

The partial oxidation of methanol to formaldehyde on oxygen-precovered Cu(1 1 0) has been studied using kinetic Monte Carlo simulations. The rates entering the simulation have been derived from density functional theory calculations within the generalized gradient approximation using transition state theory. We demonstrate that kinetic Monte Carlo simulations are a powerful tool to elucidate the microscopic details of the reaction kinetics on surfaces. Furthermore, the comparison of calculated and measured temperature programmed desorption rates allows a genuine assessment of the calculated barrier heights. We find that some of the calculated barriers and adsorption energies have to be adjusted by up to 0.5 eV in order to reproduce the measured desorption spectra. Possible reasons for the discrepancies between experiment and theory are discussed.