ABSTRACT
This chapter describes the state of the art in the modeling and simulation of surface chemical reactions of simple systems using Monte Carlo (MC) techniques. The study of surface and interface phenomena has steadily gained considerable interest. Surface reaction systems are certainly a challenging scientific field for the development and application of analytical methods and theories, including recent advances in the area of non-linear dynamics. Sticking and adsorption are processes dependent on surface structure. In some cases chemisorption of small atoms and molecules may induce the reconstruction of the surface. The MC simulation method often faces the limitations imposed by the size of the lattices used to mimic the catalyst surface. The propagation of concentration fronts, involving the interface between reactants, in heterogeneous reaction processes operating far from equilibrium, has recently been very well documented in various experimental systems. The MC method emerges as a powerful tool which contributes to the understanding of the complex behavior of many systems.
