Why are Computer Simulations Important in Catalysis?
Computer simulations offer several advantages in the study of catalysis:
1. _Predictive Power_: Simulations can predict the behavior of new catalysts before they are synthesized, saving time and resources. 2. _Mechanistic Insights_: They provide detailed information about reaction mechanisms at the atomic level, which is often difficult to obtain experimentally. 3. _Optimization_: Simulations can be used to optimize catalysts by exploring different compositions, structures, and operating conditions. 4. _Complementing Experiments_: They help interpret experimental data and can guide the design of new experiments.
