How Do Quantum Mechanical Calculations Enhance Catalyst Design?
Quantum mechanical calculations enhance catalyst design by allowing researchers to:
Predict the structure-property relationships of catalysts, which helps in tailoring materials for specific reactions. Identify the most active sites on a catalyst surface, which is critical for improving catalytic efficiency. Explore the effects of dopants and promoters on catalytic activity and stability. Simulate the behavior of nanostructures and heterogeneous catalysts to understand their unique properties.
