What are the Challenges in Computational Chemistry for Catalysis?
Despite its advantages, computational chemistry faces several challenges in the field of catalysis:
Accuracy: Achieving high accuracy in predictions is difficult, especially for complex systems and reactions. Computational Cost: High-level calculations can be computationally expensive and time-consuming. Scalability: Scaling up from small models to real-world catalytic systems without losing precision is challenging. Data Availability: Limited experimental data for validation can hinder the development of accurate models.
