Despite its advantages, CAD in catalysis faces several challenges:
1. Complexity of Reactions: Catalytic processes often involve complex, multi-step reactions that are difficult to model accurately. 2. Computational Resources: High-fidelity simulations and models require significant computational power and time. 3. Data Quality: Reliable predictions depend on high-quality, comprehensive datasets, which are not always available. 4. Integration with Experiments: Bridging the gap between computational predictions and experimental results remains a key challenge.
