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Borden Lecture in Theoretical Chemistry: Prof. Sharon Hammes-Schiffer
Borden Lecture in Theoretical Chemistry: Prof. Sharon Hammes-Schiffer
WhenWednesday, Feb 26, 2020, 3:30 – 4:30 p.m.
Campus locationJohnson Hall (JHN)
Campus room75
Event typesLectures/Seminars
Event sponsorsWeston T. Borden served on UW Chemistry’s faculty for 31 years, before becoming the first Robert A. Welch Professor of Chemistry at the University of North Texas in 2004. His research involved the use of molecular orbital (MO) theory and MO-based calculations to understand and predict the structures and reactions of organic and organometallic molecules. He became University Distinguished Research Professor Emeritus at UNT in 2018.
Sheila Borden received a B.Sc. and Ph.D. in chemistry from the University of Newcastle upon Tyne. After a year at the University of Oslo, she joined the staff of the Royal Society of Chemistry, where she became managing editor of the RSC's organic chemistry journals. After moving with Wes to Texas in 2004, she took charge of the JACS Editorial Office at UNT.
Description

Borden Endowed Lecture in Theoretical Chemistry

Professor Sharon Hammes-Schiffer – Department of Chemistry, Yale University

"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 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 proton donor-acceptor mode 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. 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, CH bond activation, 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.

Host: Anne McCoy

For parking information or other questions about this event, please contact Alexandra Swidergal (swidea27@uw.edu, 206.543.1656)

Linkchem.yale.edu…
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