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SUMMARY:(Photo)electrocatalysis: Theory and Mechanisms of Charge Transfer 
 at Metal Surfaces - Professor Emily Carter (Princeton University)
DTSTART:20140217T160000Z
DTEND:20140217T170000Z
UID:TALK49710@talks.cam.ac.uk
CONTACT:Aron Cohen
DESCRIPTION:Efficient electrochemical energy conversion is critical to fac
 ilitating clean\, efficient electricity generation via fuel cells and like
 wise generating fuels from (photo)electrocatalysis. The essence of electro
 chemical energy conversion involves charge transfer excitations. Quantum m
 echanical simulations of electrochemistry tend to employ density functiona
 l theory (DFT)\, but conventional DFT fails to treat these types of excita
 tions correctly due to exchange-correlation functional limitations. We wil
 l briefly review recent advances in embedded correlated wavefunction (ECW)
  theory and then devote the rest of the talk to using this theory to under
 stand (photo)electrochemical reactions at metal surfaces.  ECW theory trea
 ts charge transfer accurately by properly including exact electron exchang
 e and correlation in a region of interest while the extended metal backgro
 und is described via periodic DFT\, encapsulated in a so-called embedding 
 potential.  First\, we shall show that ECW theory is able to accurately de
 scribe the first step of the oxygen reduction reaction that occurs at fuel
  cell cathodes\, while conventional DFT completely fails. Second\, we shal
 l describe how an unusual form of photoelectrocatalysis can also be captur
 ed by this theory\, namely plasmon-induced hot electron dissociation of mo
 lecules on gold nanoparticles.
LOCATION:Department of Chemistry\, Cambridge\, Pfizer lecture theatre
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