How Do Computational Algorithms Benefit Catalysis?
1. Predictive Power: Algorithms can predict the activity and selectivity of catalysts before they are synthesized. This predictive capability allows researchers to focus on the most promising candidates, thus saving resources. 2. Mechanistic Insights: Computational studies can provide detailed insights into the reaction mechanisms at the atomic level, helping to identify the active sites and understand the role of different species in the catalytic cycle. 3. Optimization: Algorithms can optimize reaction conditions such as temperature, pressure, and concentration, leading to improved catalytic performance. They can also help in the design of new catalysts with enhanced properties.
