Monte Carlo Simulations of Surface Reactions

Abstract

We present here Monte Carlo (MC) simulations of surface reactions. We consider reactions between gaseous species adsorbed on a catalytic solid surface. The reactions investigated occur in such a range of pressure and temperature that the surface remains almost entirely covered by an adsorbate which never exceeds a monolayer. The procedure of a computer experiment is very similar to that of a laboratory experiment designed to test a conceptual model within the framework of existing physical laws. However, contrary to a laboratory experiment, a MC simulation allows a complete control over the parameters that influence the operation of the model. The effect of a given physical factor on the behaviour of the model can be precisely isolated and systematically studied. A MC simulation can be used, therefore, to give an exhaustive account of the logical consequences issued from the specific assumptions, data, theory and mechanisms involved in the construction of a conceptual model.