Catalysis engineering: From the catalytic material to the catalytic reactor

This chapter deals with the application of chemical reaction engineering and computational fluid dynamics (CFD) for the analysis and assessment of the interactions between mass and heat transport and chemical reactions. In the first part of the Chapter, we review fundamental concepts of chemical reaction engineering, by showing the potential impact of transport phenomena at the macroscale on the observed functionality of the catalytic material. This includes both the effect of the distribution of the residence times in the reactor and the impact of internal and external transport phenomena. In the second part, we illustrate modern approaches to catalytic reaction engineering based on CFD simulations. In particular, we present the algorithms to couple microkinetic models and kinetic Monte Carlo (kMC) simulations with CFD. The potentialities of the method are assessed by means of a showcase of the CFD-based analysis of a spectroscopic cell for operando experiments. This example clearly shows that transport artifacts in standard equipment may lead to an erroneous interpretation of the experiments if not properly accounted for.