Heterogeneous catalysis theoretical methods applied

This section describes in detail three topics in heterogeneous catalysis to which DFT calculations have recently been applied with great effect, the prediction of CO oxidation rates over RuO2(110), the prediction of ammonia synthesis rates by supported nanoparticles of Ru, and the DFT-based design of new selective catalysts for ethylene epoxidation. All three examples involve the careful application of DFT calculations and other appropriate theoretical methods to make quantitative predictions about the performance of heterogeneous catalysts under realistic operating conditions. 

Predictability of activity, selectivity, and stability based on known structures of catalysts can be considered the main aim of the theoretical approaches applied to catalysis. Here, for a particular class of heterogeneous catalysts, namely, acidic zeolites, we present the theoretical approaches that are available to accomplish this goal, which lead to a better understanding of molecular motion within the zeolitic micropores and the reactivity of zeolitic protons. It is not our aim to introduce the methods as such, since introductory treatments on those can be found elsewhere. Rather we focus on their application and use to solve questions on mechanisms and reactivity in zeolites. The discussion is focused on an understanding of the kinetics of zeolite-catalyzed reactions. 

---