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Tuesday, March 05
Materials-Related Aspects of Photocatalysis:
Annabella Selloni, Princeton University, Princeton, N.J.
Insights from First-Principles Simulations
CNMS Discovery Seminar Series
2:00 PM — 3:00 PM, SNS Central Laboratory and Office Building (Building 8600),
Iran Thomas Auditorium (Room A-103)
Contact: Mina Yoon (firstname.lastname@example.org), 865.576.6885
AbstractIn this talk I shall discuss applications of first principles electronic structure calculations and molecular dynamics simulations to understand materials properties and reaction mechanisms relevant to photocalysis and energy applications. Examples will include studies of the surface properties of TiO2, a widely used photocatalyst capable of splitting water into O2 + H2, and the spinel cobalt oxide Co3O4, a promising catalyst for low-temperature CO oxidation, water oxidation, and the oxygen reduction reaction.