only a Japanese version


神戸大学理学研究科 木村研究室・大西研究室セミナー

2010年3月9日(火)10:40-11:40 理学研究科Z401講義室


The interface of water with the surface of anatase TiO2
Prof. Annabella Selloni (Princeton University, USA)

The interaction of water with metal oxide surfaces is of fundamental importance to various fields of science, ranging from geophysics to catalysis and biochemistry. In particular, the discovery of the photolysis of water on titanium dioxide (TiO2) surfaces has attracted broad interest and prompted intensive studies of the water/TiO2 interface for over thirty years. Available experimental and theoretical studies of water on TiO2 surfaces have focused mostly on the (110) surface of the most stable TiO2 polymorph, rutile, whereas it is the interface of water with the metastable anatase TiO2 polymorph that is generally considered most relevant for photocatalytic applications. In this talk I shall present recent first principles molecular dynamics studies of water on anatase (101), the most frequently exposed surface of this TiO2 polymorph. The discussion will consider the role of surface and subsurface defects and will include detailed analysis of the electronic structure of the interface as well as comparisons with experiments.