YALE UNIVERSITY - CHEMISTRY DEPARTMENT

Green Energy Consortium

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Oxygen Evolution

Injection Dynamics



Photocatalytic cell with schematic of elementary processes
The Batista group contribution to the Green Energy Initiative involves guiding and interpreting the experimental work with theoretical  and computational studies of chemical dynamics and electronic structure calculations relevant to water-splitting catalysts and interfacial electron transfer dynamics in functionalized TiO2. Our computer simulations of interfacial redox process have predicted the possibility of  sensitizing TiO2 to visible light by surface functionalization with oxomanganese complexes, and the possibility of activating catalysts immobilized on the TiO2 surface by photoexcitation and ultrafast interfacial electron transfer. Our DFT QM/MM studies also provide fundamental insight on the catalytic mechanism of water splitting at the detailed molecular level.

The Batista group contribution to the Green Energy Initiative involves guiding and interpreting the experimental work with theoretical  and computational studies of chemical dynamics and electronic structure calculations relevant to water-splitting catalysts and interfacial electron transfer dynamics in functionalized TiO2. Our computer simulations of interfacial redox process have predicted the possibility of  sensitizing TiO2 to visible light by surface functionalization with oxomanganese complexes, and the possibility of activating catalysts immobilized on the TiO2 surface by photoexcitation and ultrafast interfacial electron transfer. Our DFT QM/MM studies also provide fundamental insight on the catalytic mechanism of water splitting at the detailed molecular level.

          
             Victor Batista        Michael Newcomer     Robert Snoeberger     Nobu Iguchi and Eduardo Sproviero
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 Contact us:

Mailing Address:
Department of Chemistry -Yale University
P.O. 208107
New Haven, CT 06520– 8107

co-PI's: V.S. Batista, G.W. Brudvig, R.H. Crabtree and C.A. Schmuttenmaer

Address: Sterling Chemistry Laboratory, 225 Prospect Street, New Haven, CT 06520-8107

Project Administrator: Susan Beach
Email Address: susan.beach@yale.edu
Phone: (203) 432-3868
Fax: (203) 432-6144
Sponsors:




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