Why is Numerical Simulation Important in Catalysis?
Numerical simulation is crucial for several reasons:
Predictive Power: Simulations can predict the outcomes of catalytic reactions under various conditions, saving time and resources that would be spent on experimental trials. Mechanistic Insights: They provide detailed insights into the reaction mechanisms, including the identification of intermediate species and transition states. Material Design: Simulations can guide the design of new catalytic materials by predicting their performance based on their structure and composition. Optimization: They help in optimizing reaction parameters such as temperature, pressure, and reactant concentrations to achieve the best possible performance.
