DFT-Based Microkinetic Simulations: A Bridge Between Experiment and Theory in Synthetic Chemistry

The goal of this chapter is to enable the reader to carry out microkinetic modeling and simulation studies of synthetic chemistry problems, assuming the availability of a set of DFT energy values for the reaction rates involved. To this end, after a brief introduction, we describe the tools that we use and the modeling methodology that we follow and then provide a short tutorial and input files for the microkinetic simulator that we normally use (available free of charge). Finally, we analyze two case examples to show the remarkable level of insight and prediction power attainable with this DFT-based microkinetic modeling methodology.

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