Can Molecular Orbital Theory Explain Catalytic Activity?
Yes, molecular orbital theory can explain and predict catalytic activity. By analyzing the molecular orbitals, chemists can predict how a catalyst will interact with specific reactants. For instance, Density Functional Theory (DFT) calculations are commonly used to model these interactions and to predict the energy profiles of catalytic cycles. This theoretical approach helps in understanding which molecular orbitals are involved in key steps of the reaction mechanism, such as adsorption, dissociation, and desorption.
