MD simulations are employed in catalysis for several reasons. They allow scientists to:
1. Study Reaction Mechanisms: By simulating the behavior of molecules during a reaction, MD can reveal the reaction pathway and identify possible intermediates and transition states. 2. Predict Catalytic Performance: MD simulations can predict how changes in the structure or composition of a catalyst might affect its performance, guiding the design of more efficient catalysts. 3. Understand Surface Interactions: In heterogeneous catalysis, MD helps in understanding how reactants adsorb, diffuse, and react on the surface of solid catalysts. 4. Optimize Operating Conditions: Simulations can identify optimal temperature and pressure conditions for catalytic reactions, improving efficiency and selectivity.
