Microkinetic models and dynamic Monte Carlo simulations of nonuniform catalytic systems

Abstract

AbstractThe combined insight gained from laboratory and computational experiments has historically provided detailed information about the complex interactions present in many heterogeneous catalytic systems. Although this information has been effectively used to interpret and explain experimental observations, it unfortunately has not, in general, been incorporated into kinetic models of the reacting systems. In particular, catalytic nonuniformity is one such phenomenon which is often ignored when kinetic models are constructed despite there being much experimental and computational evidence indicating its presence. Catalytic nonuniformity has been therefore incorporated into both microkinetic models and dynamic Monte Carlo simulations of catalytic reacting systems, and the performance and applicability of each solution method has been investigated for several model systems exhibiting different causes of nonuniform behavior.