Theoretical calculations help answer several key questions in catalysis, such as: 1. What is the reaction mechanism? Theoretical studies can identify the reaction pathways and intermediate states that are often challenging to detect experimentally. 2. What are the energetics involved? They provide the energy profiles for reactions, including activation energies and thermodynamic properties. 3. How do catalysts interact with reactants? Calculations reveal the adsorption energies and configurations of reactants on catalytic surfaces, which are critical for understanding activity and selectivity. 4. What is the effect of catalyst structure? They help in understanding the influence of catalyst morphology and electronic properties on its performance.
