Polymer and Organic Materials Commons^™

Ab Initio Investigation On The Surface Chemistry Of Functionalized Titania Membranes, Evan Hyde

Theses and Dissertations--Chemical and Materials Engineering

Titania (titanium dioxide) is a metal oxide which has recently been investigated as a photocatalyst, most commonly for use in hydrolysis, which absorbs mostly in the UV range. However, the range of absorption can be shifted to fall within the visible light range either by doping or by functionalizing the surface with atomic or molecular adsorbates. Over the course of this research, a series of Density Functional Theory (DFT) calculations are performed to ascertain the effects of these different methods on the photocatalytic performance of titania. While the effects of nitrogen doping and oxygen vacancies are well known, more recent …