What are some challenges in using simulations for catalysis?
Despite their advantages, there are several challenges associated with using simulations in catalysis:
- Computational Cost: High-fidelity simulations, especially quantum mechanical ones, can be computationally expensive. - Accuracy: The accuracy of simulations depends on the quality of the models and parameters used. - Scale Bridging: Linking atomic-scale phenomena with macroscopic behavior is complex and often requires multi-scale modeling approaches.
