While catalytic simulations offer many benefits, they also come with challenges. One of the primary challenges is the accuracy of the models used. Simplifications and assumptions made during the modeling process can lead to discrepancies between simulated and actual results. Additionally, the computational cost of high-accuracy simulations, such as those involving DFT, can be prohibitive. There's also the challenge of integrating data from different scales, from quantum mechanical to macroscopic levels.
