Several theoretical methods are employed in the study of catalysis. Some of the most common include:
1. Density Functional Theory (DFT): DFT is widely used due to its balance between accuracy and computational cost. It helps in understanding the electronic structure of catalysts and predicting reaction energetics.
2. Molecular Dynamics (MD): MD simulations provide insights into the dynamic behavior of atoms and molecules in catalytic systems over time, which is essential for understanding temperature and pressure effects.
3. Quantum Mechanics/Molecular Mechanics (QM/MM): This hybrid method combines the accuracy of quantum mechanics with the efficiency of molecular mechanics, making it suitable for studying large catalytic systems.
4. Kinetic Monte Carlo (KMC): KMC simulations are used to model the time evolution of catalytic processes and predict reaction rates based on probabilistic approaches.
