Catalysis involves multiple steps, including adsorption, surface diffusion, reaction, and desorption of reactants and products. These steps occur on different timescales and are influenced by various factors such as temperature, pressure, and surface structure. KMC simulations can capture the complexity of these processes, providing detailed insights into the reaction mechanisms and kinetics at the atomic level. This makes KMC an invaluable tool for understanding and optimizing catalytic systems.
