What are the Challenges in Predicting Reaction Pathways?
Despite the advancements in tools and techniques, predicting reaction pathways remains challenging due to several factors:
Complexity of Reactions: Many catalytic reactions involve multiple steps and intermediates, making it difficult to identify the dominant pathway. Accuracy of Computational Methods: While methods like DFT are powerful, they have limitations in terms of accuracy and computational cost, especially for large systems. Data Availability: Machine learning models require large datasets for training, which may not always be available for specific types of reactions. Experimental Validation: Theoretical predictions need to be validated through experiments, which can be time-consuming and resource-intensive.
