Deskins, N Aaron
Sunlight is ubiquitous and reliable. Photocatalysis is a promising use for it, with many environmental benefits. One issue with titanium dioxide, a desirable photocatalyst, is an inability to absorb visible light. Attaching organometallics to titanium dioxide may improve photoexcitation. We used density functional theory to model an anatase surface and adsorbates. Our results indicate that carbonyl, as in iron pentacarbonyl and chromium hexacarbonyl, binds poorly to anatase. Halides such as in iron(II) tricarbonyl dibromide improve bonding and reduce required photoexcitation energy. Cyanide, as in tetracyanonickelate and tetracyanopalladate, has greater potential, reducing required energy further. Our results also indicate photocatalysis can be fine-tuned through choice of metal center.
Worcester Polytechnic Institute
Major Qualifying Project
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