Lattice-gas study of the kinetics of the catalytic NO-CO reaction on rhodium surfaces. II. The effect of nitrogen surface islands A fast x-ray photoelectron spectroscopy study of the NO-H 2 reaction over Rh(533): Identifying surface speciesThe kinetics of the catalytic reduction of NO by CO on Rh͑111͒ was simulated by using a lattice-gas model and a Monte Carlo algorithm. These simulations were designed to incorporate some new experimental results, which reveal that the formation of a N-NO intermediate is necessary for molecular nitrogen production. The steady-state phase diagram for the overall NO reduction reaction was studied in terms of several parameters representing different reaction schemes. It was found that, under the assumptions made in the model, an Eley-Rideal mechanism which includes a NO͑gas͒ϩN͑ads͒→N 2 ͑gas͒ϩO͑ads͒ step is absolutely necessary to be able to sustain a steady-state catalytic regime.

The sliding friction as a function of scanning velocity at the nanometer scale was simulated based on a modified one-dimensional Tomlinson model. Monte Carlo theory was exploited to describe the thermally activated hopping of the contact atoms, where both backward and forward jumps were allowed to occur. By comparing with the Monte Carlo results, improvements to current semiempirical solutions ͓E. Riedo et al.,

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Thermal programmed desorption spectra for chiral propylene oxide molecules adsorbed on Pd(111) are analyzed through dynamic Monte Carlo simulation and density functional theory calculations of the binding energy of adsorbed species. A model of the adsorbed phase is developed in such a way that the observed spectra are satisfactorily reproduced. The model reveals that propylene oxide adsorbs in configurations with different tilt angles, depending on the crowding of the surface around each adsorbed molecule, providing desorption energies varying over a wide range from about 9.2 to 13.6 kcal/mol.