Monte Carlo study of the influence of the structural heterogeneity of the surface in the CO–NO reaction on Pd and its relation with experimental data

The reduction reaction of NO by CO over Pd is studied by means of a Monte Carlo simulation. A reaction mechanism similar to that established previously in the literature for Rh and a set of recently published kinetics parameters for Pd determined from experimental work are assumed. The heterogeneous effects of the catalytic substrate are analyzed by simulating various surfaces: a uniform square and hexagonal lattice, the incipient percolation cluster (IPC) fractal, and a lattice formed by a cluster distribution supported on a deterministic fractal. The results interpret reasonably the experimental data published recently in the case of crystals and supported catalysts.