What Challenges Exist in Computational Modelling for Catalysis?
Despite its advantages, computational modelling in catalysis faces several challenges:
Computational Cost: High-level quantum mechanical calculations can be computationally expensive and time-consuming. Complexity of Real Systems: Real catalytic systems are often complex and heterogeneous, making it difficult to create accurate models. Accuracy of Predictions: The accuracy of computational models depends on the quality of the underlying data and assumptions. Integration with Experimental Data: Bridging the gap between computational predictions and experimental results remains a significant challenge.
