Defects, Adsorbates, and Photoactivity of Rutile TiO2 (110): Insight by First-Principles Calculations

The Journal of Physical Chemistry Letters
Bo WenLi-Min Liu

Abstract

We investigate the effect of adsorbates on the structure and photoabsorption of reduced TiO2 by first-principles calculations of rutile TiO2(110) in the presence of both titanium interstitials (Tiint's) and adsorbed water or methanol. Our results show that while Tiint's prefer to reside in deep inner layers when the surface is clean, they tend to diffuse toward the surface in the presence of water or methanol. This migration is due to the mutual stabilization of the adsorbates and Tiint defects in the near-surface region. We also find that adsorbed water/methanol changes the orbital character and localization sites of the excess electrons associated with the Tiint. These results can explain why the adsorption of water and methanol enhances the photoabsorption of the reduced TiO2(110) surface.

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Citations

Nov 2, 2019·Physical Chemistry Chemical Physics : PCCP·Bo WenLi-Min Liu
Feb 20, 2020·Physical Chemistry Chemical Physics : PCCP·Kevin Leung
Jul 26, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Constantin A WalentaUeli Heiz
Apr 1, 2020·Physical Chemistry Chemical Physics : PCCP·Hui ZhouXue-Qing Gong
Apr 24, 2019·Physical Review Letters·Michele ReticcioliCesare Franchini
Apr 6, 2021·The Journal of Physical Chemistry Letters·Alex J TannerGeoff Thornton
May 2, 2020·The Journal of Physical Chemistry Letters·Ya-Nan ZhuLi-Min Liu
Oct 17, 2020·Langmuir : the ACS Journal of Surfaces and Colloids·Heonjae JeongEdmund G Seebauer
Jan 12, 2022·The Journal of Physical Chemistry Letters·Alex J Tanner, Geoff Thornton
Jan 20, 2022·The Journal of Physical Chemistry Letters·Zhong-Fei XuLi-Min Liu

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