What Insights Can Quantum Chemistry Provide for Catalysis?
Quantum chemistry offers several critical insights for catalysis:
Reaction Pathways: It helps identify and map out the reaction pathways and intermediates, providing a comprehensive understanding of how reactions proceed on a catalytic surface. Transition States: Quantum calculations can locate transition states and determine activation energies, which are crucial for understanding the rate-determining steps. Electronic Structure: It elucidates the electronic structure of catalysts and reactants, revealing how electron density distribution affects reactivity. Surface Interactions: Quantum chemistry can model how molecules adsorb and interact with catalytic surfaces, crucial for designing better heterogeneous catalysts.
