Simulations in catalysis offer several benefits for catalyst design:
- Predictive Modeling: Quantum mechanical simulations can predict how changes in catalyst composition will affect performance. - Mechanistic Insights: Molecular dynamics simulations provide insights into reaction mechanisms at the atomic level. - Optimization: Simulations help in identifying optimal conditions for catalytic reactions, such as temperature, pressure, and reactant concentrations. - Screening: High-throughput simulations allow for the rapid screening of large libraries of catalytic materials.
