Several numerical methods are commonly used in catalysis research:
1. Density Functional Theory (DFT): This quantum mechanical method is used to investigate the electronic structure of molecules and materials. It helps in understanding adsorption, reaction mechanisms, and energy barriers. 2. Molecular Dynamics (MD): MD simulations provide insights into the time-dependent behavior of atoms and molecules, helping researchers study diffusion, surface interactions, and dynamic properties of catalysts. 3. Kinetic Monte Carlo (kMC): This stochastic method is used to simulate the time evolution of catalytic systems, especially useful for studying surface reactions and diffusion processes. 4. Computational Fluid Dynamics (CFD): CFD is employed to simulate fluid flow and heat transfer in catalytic reactors, aiding in the optimization of reactor design and operation.
