Burton, L. A. and Walsh, A., 2012. A photoactive titanate with a stereochemically active Sn lone pair : Electronic and crystal structure of Sn2TiO4 from computational chemistry. Journal of Solid State Chemistry, 196, pp. 157-160.
TiO 2 remains the most widely studied metal oxide for photocatalytic reactions. The standard approach to reduce the band gap of titania, for increasing the absorption of visible light, is anion modification. For example the formation of an oxynitride compound, where the nitrogen 2p states decrease the binding energy of the valence band. We demonstrate that cation modification can produce a similar effect through the formation of a ternary oxide combining Ti and an ns 2 cation, Sn(II). In Sn 2TiO 4, the underlying Ti 3d conduction states remain largely unmodified and an electronic band gap of 2.1 eV (590 nm) is predicted by hybrid density functional theory. Our analysis indicates a strong potential for Sn 2TiO 4 in visible-light driven photocatalysis, which should prove superior to the alternative (SnO 2) 1-x (TiO 2) x solid-solution
|Item Type ||Articles|
|Creators||Burton, L. A.and Walsh, A.|
|Departments||Faculty of Science > Chemistry|
|Publisher Statement||JSSC_Revised_Manuscript.pdf: NOTICE: this is the author’s version of a work that was accepted for publication in Journal of Solid State Chemistry. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Journal of Solid State Chemistry, vol 196, 2012, DOI 10.1016/j.jssc.2012.06.013|
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