How Does Computational Chemistry Aid Catalyst Design?
Computational chemistry aids in catalyst design by allowing researchers to:
- Predict Active Sites: Identify the most likely active sites on a catalyst surface where reactions occur. - Understand Reaction Mechanisms: Elucidate detailed reaction pathways, including transition states and intermediate species. - Optimize Catalyst Structures: Explore different structural configurations to identify the most effective catalyst. - Simulate Reaction Environments: Model the impact of various conditions such as temperature, pressure, and solvent effects on catalytic activity.
