What Methods are Used in Computational Chemistry for Catalysis?
Several computational methods are employed to study catalytic systems:
Density Functional Theory (DFT): A quantum mechanical method used to investigate the electronic structure of molecules and materials. It is widely used to study reaction mechanisms and predict catalytic activities. Molecular Dynamics (MD): Simulates the physical movements of atoms and molecules over time, providing insights into the dynamic behavior of catalytic systems. Quantum Mechanics/Molecular Mechanics (QM/MM): A hybrid method that combines quantum mechanical and classical mechanical approaches to study large systems, such as enzymes or solid catalysts interacting with substrates. Kinetic Monte Carlo (KMC): Used to model the time evolution of catalytic processes, particularly useful for studying surface reactions.
