Why are Computational Facilities Important in Catalysis?
1. Predictive Power: Computational methods can predict the properties and performance of new catalysts before they are synthesized, saving time and resources. 2. Mechanistic Insights: They provide insights into reaction mechanisms, helping to understand the fundamental steps involved in catalytic reactions. 3. Optimization: Computational tools can optimize reaction conditions and catalyst structures for improved efficiency and selectivity. 4. Cost-Effective: Reduces the need for extensive experimental trials by narrowing down the most promising candidates for experimental validation.
