1. Atomic-Level Insight: They provide a detailed view of how atoms and molecules interact on the surface of a catalyst. 2. Mechanistic Understanding: MD can help elucidate reaction mechanisms, intermediates, and transition states. 3. Predictive Power: These simulations can predict the behavior of new or untested catalyst materials, thereby guiding experimental efforts. 4. Temporal Resolution: They capture the dynamical aspects of catalytic processes over time, which is often difficult to achieve experimentally.
