Dresden 2011 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 8: Oxides and insulators: Adsorption I
O 8.4: Vortrag
Montag, 14. März 2011, 12:00–12:15, WIL C307
Silica-modified titania photocatalysts: a computational investigation — •Nicola Seriani1, Carlos Pinilla1, and Sandro Scandolo1, 2 — 1The Abdus Salam International Centre for Theoretical Physics — 2INFM-DEMOCRITOS National Simulation Center
Titanium dioxide is the catalyst of choice in solar-to-fuel applications. Silica can be used to enhance its catalytic activity, but its effect is not fully understood. Through a combination of classical and quantum simulations we build realistic models of titania/silica mixed oxides, interfaces and ultrathin films. The electronic structure of the oxide is heavily modified by the interaction with silica. Band bending is observed in a neighborhood of the interface, which might be responsible for the modified photocatalytic properties of titania-silica materials. This work is part of the FP7 project ADGLASS.