What are the Types of Computational Models Used in Catalysis?
There are several types of computational models used in catalysis, including:
1. Quantum Mechanics (QM) Models: These models use principles of quantum mechanics to describe the electronic structure of atoms and molecules. They are essential for understanding the fundamental aspects of catalytic activity, such as bond formation and breaking.
2. Molecular Dynamics (MD) Simulations: These simulations track the time-dependent behavior of atoms and molecules, providing insights into the dynamics of catalytic processes and the stability of catalysts over time.
3. Density Functional Theory (DFT): DFT is a widely used computational quantum mechanical modeling method, particularly for studying the electronic structure of many-body systems. It is crucial for predicting reaction energies and activation barriers.
4. Kinetic Monte Carlo (KMC) Simulations: These simulations use probabilistic methods to model the temporal evolution of catalytic systems, helping to understand the effect of reaction kinetics on catalyst performance.
