One of the main advantages of KMC simulations is their ability to handle systems with a wide range of timescales. This makes them particularly suited for studying catalytic processes, where certain steps might occur much less frequently than others. Additionally, KMC simulations can provide detailed atomic-level information, helping to elucidate the surface dynamics and identify rate-limiting steps in catalytic reactions.
Another advantage is the ability to incorporate realistic models of the catalytic surface and reactant interactions. This allows for a more accurate representation of the system, leading to better predictions of catalytic behavior.
