Simulations can provide a multitude of insights into catalytic processes, including: - Reaction Mechanisms: Identifying the steps involved in a catalytic reaction and the intermediates formed. - Energy Landscapes: Mapping the potential energy surfaces to understand the energetics of reactants, products, and transition states. - Catalyst Surface Interactions: Understanding how reactants adsorb, diffuse, and desorb on catalyst surfaces. - Material Properties: Predicting the physical and chemical properties of new catalyst materials.
