How is Theoretical Modelling Applied in Catalysis Research?
Theoretical modelling is applied in various ways in catalysis research:
- Catalyst Design: By predicting the properties of new materials, researchers can design catalysts with improved activity, selectivity, and stability. - Mechanistic Studies: Modelling helps to elucidate reaction mechanisms, identifying key intermediates and transition states. - Screening of Catalysts: Computational screening allows for the rapid evaluation of large libraries of potential catalysts. - Optimization of Reaction Conditions: Models can predict the optimal conditions for catalytic reactions, such as temperature, pressure, and reactant concentrations.
