A photoactive titanate with a stereochemically active Sn lone pair: Electronic and crystal structure of Sn{sub 2}TiO{sub 4} from computational chemistry
- Centre for Sustainable Chemical Technologies and Department of Chemistry, University of Bath (United Kingdom)
TiO{sub 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{sup 2} cation, Sn(II). In Sn{sub 2}TiO{sub 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{sub 2}TiO{sub 4} in visible-light driven photocatalysis, which should prove superior to the alternative (SnO{sub 2}){sub 1-x}(TiO{sub 2}){sub x} solid-solution. - Graphical abstract: Sn{sub 2}TiO{sub 4} is predicted to be a semiconductor with potential for bipolar conductivity and visible-light photocatalysis. Highlights: Black-Right-Pointing-Pointer Tin titanate adopts the Pb{sub 3}O{sub 4} crystal structure with a sterically active Sn(II) lone pair. Black-Right-Pointing-Pointer Tin titanate is thermodynamically stable with respect to TiO{sub 2} and SnO. Black-Right-Pointing-Pointer Tin titanate is predicted have a band gap of 590 nm, ideal for photocatalytic applications.
- OSTI ID:
- 22149925
- Journal Information:
- Journal of Solid State Chemistry, Vol. 196; Other Information: Copyright (c) 2012 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
- Country of Publication:
- United States
- Language:
- English
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