A photoactive titanate with a stereochemically active Sn lone pair: Electronic and crystal structure of Sn 2TiO 4 from computational chemistry

Lee A. Burton, Aron Walsh

Research output: Contribution to journalArticlepeer-review

19 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)157-160
Number of pages4
JournalJournal of Solid State Chemistry
Publication statusPublished - 2012 Dec

Bibliographical note

Funding Information:
L.A.B. is funded by EPSRC through the Doctoral Training Center in Sustainable Chemical Technologies (Grant No. EP/G03768X/1 ). A.W. acknowledges support from the Royal Society University Research Fellowship scheme. Calculations were performed on the University of Bath's High Performance Computing Facility, and access to the HECToR supercomputer was facilitated through membership of the UK's HPC Materials Chemistry Consortium, which is funded by EPSRC (Grant No. EP/F067496 ).

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry


Dive into the research topics of 'A photoactive titanate with a stereochemically active Sn lone pair: Electronic and crystal structure of Sn <sub>2</sub>TiO <sub>4</sub> from computational chemistry'. Together they form a unique fingerprint.

Cite this