Why are Quantum Mechanical Calculations Important in Catalysis?
Quantum mechanical calculations are crucial in catalysis for several reasons:
They provide detailed insights into the reaction mechanisms and pathways at the atomic level. They help in predicting the activation energies and rate-determining steps in catalytic processes. They assist in the design and optimization of new catalytic materials by predicting their behavior before experimental synthesis. They enable the understanding of the electronic structure of catalysts, which is fundamental for their reactivity.
