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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