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Tuesday, March 05

Materials-Related Aspects of Photocatalysis:
Insights from First-Principles Simulations

Annabella Selloni, Princeton University, Princeton, N.J.
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 (, 865.576.6885


In 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.