What are the Challenges in Using Computational Tools?
Despite their advantages, there are several challenges associated with using computational tools in catalysis:
Computational cost: High-accuracy methods like DFT can be computationally expensive and time-consuming, limiting their use for very large systems or long timescales. Model accuracy: The reliability of the predictions depends on the accuracy of the models and the parameters used, which might not always be available or accurate. Complexity of catalytic systems: Real catalytic systems often involve complex interactions and dynamic behaviors that are difficult to capture fully with current computational methods.
