Each theoretical model has its strengths and limitations. For instance, while TST provides a straightforward approach to calculating reaction rates, it may not capture the complexities of multi-step reactions. DFT offers detailed electronic structure information but can be computationally intensive for large systems. MD gives a dynamic view but may require extensive computational resources. Microkinetic modeling provides a holistic view of the reaction network but relies heavily on the accuracy of the input parameters.
By combining these models, researchers can achieve a more comprehensive understanding of catalytic processes. For example, DFT can be used to calculate the energy barriers for elementary steps, which can then be input into a microkinetic model to predict the overall reaction rate.
