The Modification of Anatase TiO₂ (001) Surface by N or S Atom: A DFT Investigation

Abstract:

The electronic of S-doped and N-doped anatase TiO₂(001) surfaces were investigated using the density functional theory (DFT). Substitutional and interstitial configurations of N and S atoms doped in anatase TiO₂ (001) surface and sub-surface at different sites were considered and all the formation energies were obtained. The perfect strutures of atoms doping were obstained by formation energies comparisions. The electronic structures of the results indicated that the elemental doping has much more efficient and stable photocatalyst than the pristine one, which narrowed the band gap of TiO₂ and improved its visible-light response activity.

• Periodical: Advanced Materials Research (Volumes 941-944)
• Pages: 588-592
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.941-944.588
• Online since: June 2014
• Authors: Zong Bao Li, Xia Wang
• Keywords: Adsorption, Anatase TiO₂(001), Band Structure, First-Principle

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