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Temporal analysis of products (TAP) reactors enable experiments that probenumerous kinetic processes within a single set of experimental data throughvariations in pulse intensity, delay, or temperature. Selecting additional TAPexperiments often involves arbitrary selection of reaction conditions or theuse of chemical intuition. To make experiment selection in TAP more robust, weexplore the efficacy of model-based design of experiments (MBDoE) for precisionin TAP reactor kinetic modeling. We successfully applied this approach to acase study of synthetic oxidative propane dehydrogenation (OPDH) that involvespulses of propane and oxygen. We found that experiments identified as optimalthrough the MBDoE for precision generally reduce parameter uncertainties to ahigher degree than alternative experiments. The performance of MBDoE for modeldivergence was also explored for OPDH, with the relevant active sites (catalyststructure) being unknown. An experiment that maximized the divergence betweenthe three proposed mechanisms was identified and led to clear mechanismdiscrimination. However, re-optimization of kinetic parameters eliminated theability to discriminate. The findings yield insight into the prospects andlimitations of MBDoE for TAP and transient kinetic experiments.

Model-based design of temporal analysis of products (TAP) reactors: A simulated case study in oxidative propane dehydrogenation