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Hirschfelder Seminar-Prof. Sharon Hammes-Schiffer, Yale University
September 14, 2021 @ 11:00 am - 12:00 pm
Prof. Sharon Hammes-Schiffer
Hirschfelder, Special Seminar
PROTON-COUPLED 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. This talk will describe the theory of PCET and applications to catalysis and energy conversion. The quantum mechanical effects of the active electrons and transferring protons, as well as the motions of the donor-acceptor modes and solvent or protein environment, are included in a general theoretical formulation. This formulation enables the calculation of rate constants and kinetic isotope effects for comparison to experiment and the study of nonequilibrium dynamics. Applications to PCET in enzymes, molecular electrocatalysts, proton wires, nanoparticles, proton discharge on electrodes, and photoreceptor proteins will be discussed. These studies have identified the thermodynamically and kinetically favorable mechanisms, as well as the roles of proton relays, excited vibronic states, hydrogen tunneling, reorganization, electrostatics, and conformational motions. The resulting insights are guiding the design of more effective catalysts and energy conversion devices.
FOR MORE INFORMATION, CONTACT:
MARY HANSON AT MCHANSO1@WISC.EDU
ALISA GRADNEY AT AGRADNEY@WISC.EDU