(6aa) Mechanistic Correlations Between Material Properties and the Dynamics of Catalytic and Photocatalytic Redox Processes

Chemical reactions catalyzed by materials with electronic band gap (e.g., metal oxides) proceed via redox cycles involving kinetic coupling between elementary steps that reduce and re-oxidize the catalyst materials. Such redox cycles involve transfer of electrons between the catalyst and substrate molecules, with or without photo-excitation of electrons within the material to facilitate the electron transfer, and their dynamics depend on positions of filled and empty electronic bands. Here, I will discuss the use of kinetic, isotopic and spectroscopic methods in combination with quantum mechanical calculations to understand the mechanism of such reactions and to derive rigorous relations between material properties and their catalytic functions.