Multisite Modeling of NH3 Adsorption and Desorption over Fe-ZSM5

The storage of NH3 over Fe-ZSM5 catalysts was investigated through a multisite approach where the reaction rate expressions are based on the mean-field approximation. A kinetic model, including five different surface sites was formulated from literature data and validated over a broad range of NH3 adsorption and desorption experiments, showing the interest of the selected approach. For simulation purposes, the values of the NH3 storage capacity used in our test cases were evaluated based on structural properties of zeolites with respect to Si/Al and Fe/Al ratios. Comparison between the predicted and the experimental values shows the limits of our evaluation.