How Do Quantum Mechanical Simulations Aid in Understanding Reaction Mechanisms?
Quantum mechanical simulations can map out the potential energy surface (PES) of a catalytic reaction, identifying the most favorable pathways and energy barriers. For example, DFT can be used to calculate the activation energy of each step in a reaction mechanism, helping to pinpoint the rate-determining step. Additionally, simulations can provide detailed information on the electronic states of intermediates and transition states, offering insights into the factors that influence catalytic activity and selectivity.
