In this presentation we illustrate the interplay between theory and experiment to elucidate key processes over TiO2, particularly redox reactions between surface and adsorbates, and photo-decomposition of organic species. We utilize a combination of density functional theory, scanning tunneling microscopy, and a variety of other experimental tools in this work. TiO2 is a prototypical metal oxide material for surface science and catalytic studies, and advances in understanding this material are crucial. We show how surface and near-surface defects (which reduce the surface or provide unpaired electrons) as well as photo-excited electrons may interact with adsorbates to influence adsorption strength. We also examine O2 adsorption and dissocation as the O2 interacts with excited electrons. Our studies show that the presence of these unpaired electrons is crucial for much surface chemistry, and that surface (or near-surface) defects must be considered when working with TiO2 and many metal oxides. We also examine photo-decomposition of adsorbed ketones, and use theory to explain the experimentally-observed reaction pathways for the ketones.

Understanding TiO<sub>2 </sub>surface chemistry using theory and experiment

248th National Meeting (2014)

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Understanding TiO2 surface chemistry using theory and experiment

Understanding TiO₂surface chemistry using theory and experiment