Several methods are commonly employed in theoretical modelling of catalysis:
1. Density Functional Theory (DFT): DFT is a quantum mechanical method used to investigate the electronic structure of molecules and solids. It is widely used to study the properties of catalysts and the mechanisms of catalytic reactions.
2. Molecular Dynamics (MD): MD simulations provide insights into the dynamical behavior of catalytic systems over time, allowing for the exploration of reaction kinetics and the effects of temperature and pressure.
3. Monte Carlo Simulations: These are used to study the statistical behavior of catalytic systems, particularly useful in understanding adsorption processes and surface reactions.
4. Microkinetic Modelling: This approach involves developing detailed kinetic models that describe the rates of elementary steps in a catalytic reaction mechanism.
