Proton-Coupled Electron Transfer in Catalysis and Energy Conversion

Presenter: Dr. Sharon Hammes-Schiffer, John Gamble Kirkwood Professor of Chemistry, Department of Chemistry, Yale University

Recent extensions enable the study of heterogeneous as well as homogeneous interfacial PCET processes.  Applications to PCET in molecular electrocatalysts for water splitting, proton wires, photoreduced zinc-oxide nanocrystals, and proton discharge on a gold electrode will be discussed.  In addition, recent developments of theoretical approaches for simulating the ultrafast dynamics of photoinduced PCET, along with applications to photoreceptor proteins, will be discussed.  Overall, these studies have identified the thermodynamically and kinetically favorable mechanisms, as well as the roles of proton relays, excited vibronic states, hydrogen tunneling, reorganization, and conformational motions. The resulting insights are guiding the design of more effective catalysts and energy conversion devices.