What are the Challenges in Using Computational Models for Catalysis?
While computational models offer numerous advantages, they also face several challenges:
1. Accuracy: Achieving high accuracy in predictions is difficult, particularly for complex systems involving many atoms and electrons.
2. Computational Cost: High-fidelity models, such as those using quantum mechanics, require significant computational resources, making them expensive and time-consuming.
3. Scalability: Translating molecular-level insights to macroscopic systems, such as industrial reactors, remains challenging.
4. Parameterization: Many models require parameters that are often not readily available or need to be estimated, which can introduce uncertainties.
