Complex simulations are crucial in catalysis for several reasons:
1. Predictive Power: They enable researchers to predict the behavior of catalysts before conducting expensive and time-consuming experiments.
2. Mechanistic Insights: Simulations provide detailed mechanistic insights that are difficult to obtain experimentally. This information is essential for designing more efficient catalysts.
3. Optimization: They help in optimizing catalytic processes by allowing researchers to explore a wide range of conditions and configurations.
4. Cost-Effective: By reducing the need for trial-and-error experiments, simulations save both time and resources.
