What are the Challenges Associated with DFT in Catalysis?
While DFT is a powerful tool, it comes with its own set of challenges:
Accuracy vs. Computational Cost: Achieving high accuracy often requires significant computational resources. Exchange-Correlation Functionals: The choice of functional can significantly impact the results, and no single functional is universally best for all systems. Scaling: Simulating large systems or long timescales can be computationally prohibitive.
