Rutile TiO2(011)-2 × 1 Reconstructed Surfaces with Optical Absorption over the Visible Light Spectrum

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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Author(s)

  • Rulong Zhou
  • Dongdong Li
  • Bingyan Qu
  • Xiaorui Sun
  • Bo Zhang

Detail(s)

Original languageEnglish
Pages (from-to)27403-27410
Journal / PublicationACS Applied Materials and Interfaces
Volume8
Issue number40
Publication statusPublished - 12 Oct 2016
Externally publishedYes

Abstract

The stable structures of the reconstructed rutile TiO2(011) surface are explored based on an evolutionary method. In addition to the well-known "brookite(001)-like" 2 × 1 reconstruction model, three 2 × 1 reconstruction structures are revealed for the first time, all being more stable in the high Ti-rich condition. Importantly, the predicted Ti4O4-2 × 1 surface model not only is in excellent agreement with the reconstructed metastable surface detected by Tao et al. [Nat. Chem. 3, 296 (2011)] from their STM experiment but also gives a consistent formation mechanism and electronic structures with the measured surface. The computed imaginary part of the dielectric function suggests that the newly predicted reconstructed surfaces are capable of optical absorption over the entire visible light spectrum, thereby offering high potential for photocatalytic applications.

Research Area(s)

  • electronic structure, first-principles calculation, photocatalysis, Rutile TiO2, surface reconstruction

Bibliographic Note

Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to lbscholars@cityu.edu.hk.

Citation Format(s)

Rutile TiO2(011)-2 × 1 Reconstructed Surfaces with Optical Absorption over the Visible Light Spectrum. / Zhou, Rulong; Li, Dongdong; Qu, Bingyan et al.
In: ACS Applied Materials and Interfaces, Vol. 8, No. 40, 12.10.2016, p. 27403-27410.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review