A computationally simple technique for analyzing catalyst inhibition dynamics involving multiple competing inhibitors

In catalyst development a targeted reaction often is inhibited by strongly adsorbed species that are present in the feed. To develop means of mitigating the inhibition effect, it is important to gain a predictive understanding of the inhibition dynamics from modeling of transient response experiments. This approach can also be used for catalyst characterization and mechanistic kinetics studies. Accordingly, this work considers a general class of catalyst inhibition problems involving m competing inhibitors in fixed-bed reactors under non-equilibrium conditions. A mathematical model consisting of a system of 2m+1 nonlinear hyperbolic partial differential equations is reduced to that of 2m first-order ordinary differential equations. The result is an efficient method for discriminating rival models and extracting active site densities and adsorption-reaction rate constants from transient response data. •Develop a dynamic method for studying kinetics and catalyst characterization.•Reduce governing partial differential equations to ordinary differential equations.•A computationally efficient method for modeling and parameter estimation.•Apply the method to deep hydrodesulfurization for production of clean fuels.