BEGIN:VCALENDAR VERSION:2.0 PRODID:-//jEvents 2.0 for Joomla//EN CALSCALE:GREGORIAN METHOD:PUBLISH BEGIN:VEVENT UID:b0014470802abfdf80f2e61d04eff284 CATEGORIES:Colloquium CREATED:20201217T135245 SUMMARY:Sharon Hammes-Schiffer, Yale University DESCRIPTION:
Proton-Coupl ed Electron Transfer in Catalysis and Energy Conversion
Proton-coupled electron transfer (PCET) reactions play a vital role in a wide range of chemical and biological processes. Thi s talk will focus on recent advances in the theory of PCET and applications to catalysis and energy conversion. The quantum mechanical effects of the active electrons and transferring proton, as well as the motions of the pro ton donor-acceptor mode and solvent or protein environment, are included in a general theoretical formulation. This formulation enables the calculatio n of rate constants and kinetic isotope effects for comparison to experimen t. Recent extensions enable the study of heterogeneous as well as homogeneo us PCET processes. Applications to PCET in enzymes, molecular electrocataly sts, proton wires, photoreduced zinc-oxide nanocrystals, and proton dischar ge on gold electrodes will be discussed. In addition, recent developments o f theoretical approaches for simulating the ultrafast nonequilibrium dynami cs of photoinduced PCET, along with applications to photoreceptor proteins, will be discussed. Overall, these studies have identified the thermodynami cally and kinetically favorable mechanisms, as well as the roles of proton relays, excited vibronic states, hydrogen tunneling, reorganization, electr ostatics, and conformational motions. The resulting insights are guiding th e design of more effective catalysts and energy conversion devices.
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Hosted by Professor Lu Wang strong>
For Zoom meeting information, please conta
ct Loretta Lupo @
Proton-Coupled Electron Transfer in Catalysis and Energy Conve rsion
Proton-coupled electron t ransfer (PCET) reactions play a vital role in a wide range of chemical and biological processes. This talk will focus on recent advances in the theory of PCET and applications to catalysis and energy conversion. The quantum m echanical effects of the active electrons and transferring proton, as well as the motions of the proton donor-acceptor mode and solvent or protein env ironment, are included in a general theoretical formulation. This formulati on enables the calculation of rate constants and kinetic isotope effects fo r comparison to experiment. Recent extensions enable the study of heterogen eous as well as homogeneous PCET processes. Applications to PCET in enzymes , molecular electrocatalysts, proton wires, photoreduced zinc-oxide nanocry stals, and proton discharge on gold electrodes will be discussed. In additi on, recent developments of theoretical approaches for simulating the ultraf ast nonequilibrium dynamics of photoinduced PCET, along with applications t o photoreceptor proteins, will be discussed. Overall, these studies have id entified the thermodynamically and kinetically favorable mechanisms, as wel l as the roles of proton relays, excited vibronic states, hydrogen tunnelin g, reorganization, electrostatics, and conformational motions. The resultin g insights are guiding the design of more effective catalysts and energy co nversion devices.
Host ed by Professor Lu Wang
For Zoom meeting
information, please contact Loretta Lupo @