Band-Gap Engineering for Photocatalytic Applications: Anionic and Cationic Doping of TiO₂ Anatase

Title:Band-Gap Engineering for Photocatalytic Applications: Anionic and Cationic Doping of TiO₂ Anatase

Volume: 6 Issue: 1

Author(s): Renan A. P. Ribeiro, Sergio R. de Lazaro*Cauê R. de Oliveira

Affiliation:

• Department of Chemistry, State University of Ponta Grossa, 84030-000, Ponta Grossa, Brazil.,Brazil

Keywords: Anatase, band-gap, doping, heterogenous photocatalysis, molybdenum, sulfur, TiO₂, UV-vis.

Abstract: Structural and electronic properties of TiO₂, S and Mo doped TiO₂ anatase were investigated by means of Density Functional Theory with the B3LYP hybrid functional. Calculated structural and electronic properties of TiO₂ show good agreement with experimental and theoretical predictions. Structural property reveals that the unit cell volume for doped TiO₂ is controlled by the ionic radius of the dopant. Density of States and Band Structure results indicate the band-gap narrowing from creation of midgap states instead of band-gap widening resulting in an enhancement of photocatalytic behavior in comparison to TiO₂.

Cite this article as:

Ribeiro A. P. Renan, de Lazaro R. Sergio*, de Oliveira R. Cauê, Band-Gap Engineering for Photocatalytic Applications: Anionic and Cationic Doping of TiO₂ Anatase, Current Physical Chemistry 2016; 6 (1) . https://dx.doi.org/10.2174/187794680601160324113805

DOI https://dx.doi.org/10.2174/187794680601160324113805	Print ISSN 1877-9468
Publisher Name Bentham Science Publisher	Online ISSN 1877-9476