What Role Do Wave Functions Play in Heterogeneous Catalysis?
In heterogeneous catalysis, the catalyst is in a different phase than the reactants, typically a solid catalyst with gas or liquid reactants. Wave functions are used to model the interaction between the catalyst's surface and the reactant molecules. This involves calculating the adsorption energies, reaction pathways, and activation energies, all of which depend on the electronic structure described by the wave functions.
