Understanding the intricacies of catalytic processes at the molecular level is critical for the advancement of numerous industries, including chemical manufacturing, energy production, and environmental protection. Catalytic simulations enable researchers to:
Identify the active sites on a catalyst surface. Determine the rate-determining steps in a reaction mechanism. Estimate the activation energies for various reactions. Optimize the composition and structure of catalytic materials. Predict the performance of catalysts under different operating conditions.
