How are Computational Methods Applied in Catalysis?
Computational methods are applied in several ways in catalysis:
1. Reaction Mechanism Elucidation: By calculating the potential energy surface (PES) of a reaction, computational chemists can identify the most favorable pathways and intermediates involved in the catalytic cycle. 2. Catalyst Design: Computational chemistry can be used to design new catalysts by screening different materials and structures for their catalytic properties. 3. Kinetics and Thermodynamics: Simulations can provide detailed information on the kinetics and thermodynamics of catalytic reactions, helping to understand the factors that influence reaction rates and equilibrium. 4. Environmental Impact: Computational studies can also be used to assess the environmental impact of catalytic processes by evaluating the formation and fate of by-products.
