Predicting reaction mechanisms: They can identify potential pathways and intermediates in catalytic reactions, helping to understand how a catalyst works. Optimizing active sites: By studying the electronic and geometric structure of catalysts, these tools help in the design of active sites with optimal performance. Screening catalyst materials: High-throughput computational screening can rapidly evaluate a large number of potential catalyst materials, identifying the most promising candidates for experimental testing. Understanding deactivation mechanisms: They can predict how and why catalysts deactivate, providing insights that can lead to the development of more durable catalysts.
