Tuesday, 24 May 2005 - 2:15 PM

This presentation is part of: Electronic Structure in Chemistry II

First-principles studies of TiO2 surfaces, their interactions with water and other small molecules, and their sensitization by molecular dyes

Annabella Selloni, Princeton University, Princeton, NJ

Photoelectrochemical solar cells based on nanostructured TiO2 electrodes have attracted much interest over the last ten years, as they offer the prospect of cheap fabrication, flexibility, and, at the same time, high energy conversion efficiency. These cells are complex devices, involving several different components and processes. We have studied some of these processes by a combination of first principles molecular dynamics simulations, density functional, and time dependent density functional calculations. Our results include the surface structure of the TiO2 nanocrystals, their interactions with water and other small molecules, including the carboxylic dye-anchoring groups, the optical absorption spectra of Ru-polypyridyl dye sensitizers. Recent studies of TiO2 anatase nanoparticle sensitization by the [Fe(CN)6]4- molecular dye are also reported.

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