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  English.dicp.cas.cn    Posted:2017-10-11
Lecture: Photocatalysis on Metal Oxides: Insights from Simulations

Time: October 11th, 2017, 10:00am
Venue: Conference Room 300, State Key Laboratory of Molecular Reaction Dynamics (36#)
Lecturer: Professor Annabella Selloni, Princeton University, USA


Semiconductor-based photocatalysis for the degradation of pollutants and the splitting of water into H2 and O2 has been an important area of research for decades. In this talk I shall present recent applications of first principles electronic structure calculations and molecular dynamics simulations to understand materials properties and reaction mechanisms of metal oxide photocatalysts. I shall focus on anatase TiO2, an oxide semiconductor that is widely used in photocatalysis and solar energy conversion. Examples will include the structure and reactivity of anatase TiO2 surfaces and aqueous interfaces, the behavior of charge carriers at these interfaces, and the formation and structure of so-called black TiO2, a modified TiO2 material capable to absorb the whole spectrum of visible light.


Annabella Selloni is David B. Jones Professor of Chemistry at the Department of Chemistry of Princeton University since 2008. She is a Fellow of the European Academy of Sciences (2016) and the American Physical Society (2008), and has been named an APS Outstanding Referee (2012).

She received her Ph.D. from the Swiss Federal Institute of Technology (Lausanne, Switzerland) in 1979. After a postdoc at the IBM- T.J. Watson research centre in Yorktown Heights, she held positions at the University “La Sapienza” (Roma, Italy), at the International School for Advanced Studies (Trieste, Italy), and at the University of Geneva (Switzerland), before joining Princeton University in 1999.

She has co-authored more than 300 publications. Her research focuses on the theoretical modeling of surfaces and interfaces by first principles electronic structure calculations and ab initio molecular dynamics simulations. She is particularly interested in metal oxide surfaces and aqueous interfaces for application in photocatalysis and photovoltaics.

Contact: ZHOU Chuanyao 1102 Group
Phone: 84379701



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