Anatase (101) Reconstructed Surface with Novel Functionalities: Desired Bandgap for Visible Light Absorption and High Chemical Reactivity

Rulong Zhou, Bingyan Qu, Dongdong Li, Xiaorui Sun, Xiao Cheng Zeng

Research output: Contribution to journalArticle

8 Scopus citations

Abstract

Unreconstructed surfaces of anatase TiO2 are known to have two main limitations for their application as photocatalysts, namely, low efficiency for sun-light absorption due to the wide bandgap, and low chemical reactivity. Strategies to overcoming the two limitations and to enhancing TiO2's photocatalytic efficiency have been highly sought. To this end, a global search of anatase reconstructed surfaces is performed based on the evolutionary method. It is found that the newly predicted anatase (101) reconstructed surface possesses a desired bandgap whose value is within the energy domain of visible light as well as notably high chemical reactivity compared to the unreconstructed anatase (101) surface. In particular, it is predicted that under Ti-richness condition, the anatase (101) reconstructed surface is energetically very stable. The anatase (101) reconstructed surface exhibits similar topmost surface structure as the unreconstructed anatase (101) surface but different subsurface structure. Not only the fivefold coordinated Ti atoms (Ti5c) in the topmost surface layer but also the sixfold coordinated Ti atoms in the subsurface layer contribute to the desirable gap states. The high chemical reactivity of anatase (101) reconstructed surface can be attributed to the extra electrons drawn by the surface Ti5c atoms and subsurface Ti6c atoms.

Original languageEnglish (US)
Article number1705529
JournalAdvanced Functional Materials
Volume28
Issue number8
DOIs
StatePublished - Feb 21 2018

Keywords

  • anatase TiO
  • electronic structures
  • first-principle calculations
  • photocatalysis
  • surface reconstruction

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

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