Despite its advantages, theoretical modelling in catalysis faces several challenges:
- Complexity of Catalytic Systems: Catalytic reactions often involve multiple steps and intermediates, making it difficult to create accurate models. - Computational Cost: High-level quantum mechanical calculations can be computationally expensive, especially for large systems. - Accuracy of Models: The predictive power of theoretical models depends on the accuracy of the underlying approximations and parameters. - Integration with Experiments: Ensuring that theoretical predictions align with experimental results requires careful validation and often iterative refinement of models.
