Theory, quantum chemistry, and simulation in catalysis

The roles of quantum chemistry and of molecular dynamics simulations in understanding fundamental mechanisms of catalytic processes are illustrated by case studies. Examples will focus on selective partial oxidations chosen from recent studies on: a) cytochrome P-450 cam, where the focus is on the interdependence of spin state, oxidation state, and axial ligands of the Fe-heme site; b) methanol to higher hydrocarbons in ZSM-5, where the focus is on the catalytically active site and on the mechanistic sequence; c) Ag-catalyzed ethylene to ethylene oxide, where the focus is on the role of surface structure and promoters; and d) molybdate-catalyzed partial oxidations, where the focus is on the active site and mechanism.