Abstract
An atomistic lattice-gas model is developed for CO oxidation on unreconstructed metal(100)surfaces. The model is tailored to incorporate the most essential features of such systems:multiple adsorption sites; short-ranged repulsive adspecies interactions; highly mobile CO;and the appropriate Langmuir–Hinshelwood adsorption–desorption and reaction kinetics.The model is applied to analyse both reaction front propagation on extended surfaces andfluctuation phenomena in nanoscale reaction systems. Contrasting conventionalultra-high-vacuum studies, we focus on behaviour at higher pressures or lower temperatureswhere higher adspecies coverages can result in phase separation of the reactive state into ac(2 × 2)-O-rich ordered stateand an intermixed CO+O state. This phenomenon can produce sharp reaction fronts in extended systems andfluctuation-induced transitions between phase-separated states in nanoscale systems.
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