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Event Detail Information

Event Detail Information

CSE Seminar: Proton-Coupled Electron Transfer in Energy Conversion Processes: Insights from Theory and Computation

Speaker

Sharon Hammes-Schiffer

Date Feb 13, 2013
Time 12:00 pm  
Location

2240 DCL

Sponsor

Computational Science and Engineering Departmnet

Event type General
Views 489

Wednesday, February 13

2240 DCL

12:00 noon

Pizza provided

Prof. Sharon Hammes-Schiffer

Department of Chemistry, UIUC

Title: Proton-Coupled Electron Transfer in Energy Conversion Processes: Insights from Theory and Computation

Proton-coupled electron transfer (PCET) reactions play an important role in a wide range of energy conversion processes, including photosynthesis and solar energy devices.  This talk will focus on recent advances in theoretical and computational methods for studying PCET.  The quantum mechanical effects of the active electrons and transferring proton(s), as well as the motions of the proton donor-acceptor mode and solvent environment, are included in a general theoretical formulation.  This formulation enables the calculation of rate constants and kinetic isotope effects for comparison to experiment.  This theory has been extended to electrochemical PCET reactions and applied to molecular electrocatalysts for hydrogen production.  These theoretical studies assist in the interpretation of experimental data and provide experimentally testable predictions.  In addition, approaches for simulating the nonadiabatic dynamics of photoinduced PCET processes have been developed.  These nonadiabatic molecular dynamics simulations provide insights into the roles of proton vibrational relaxation and nonequilibrium solvent dynamics in photoinduced PCET processes

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