Dresden 2009 – wissenschaftliches Programm

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DF: Fachverband Dielektrische Festkörper

DF 3: Focus Session: Interactions of Molecules with Dielectric Surfaces

DF 3.3: Topical Talk

Montag, 23. März 2009, 15:25–15:45, WIL A317

Theoretical contributions to the characterization of adsorbates at titania surfaces — •Thomas Bredow — Universität Bonn, Institut für Physikalische und Theoretische Chemie, Bonn

Titania is one of the most important materials for heterogeneous catalysis, either as active compound or as support. Despite the large amount of theoretical work that has been correspondingly spent on this subject, several issues concerning surface structure, bonding of adsorbates, and catalytic reaction mechanisms at the titania surfaces, have only recently been addressed.

In this contribution a brief overview of quantum-chemical investigations of titania is presented. Starting from basic properties such as relaxation and energy of low-index rutile and anatase surfaces and electronic effects of simple adsorbates, e.g. metal atoms and dimers, models are presented that take into account solvent effects of titania nanoparticles in aqueous solution, and allow for a spectroscopic characterization of adsorbed species.