Hydrogen-Location-Sensitive Modulation of the Redox Reactivity for Oxygen-Deficient TiO2

Yao Guo, Shunwei Chen, Yaoguang Yu, Haoran Tian, Yanling Zhao, Ji Chang Ren, Chao Huang, Haidong Bian, Miaoyan Huang, Liang An, Yangyang Li, Ruiqin Zhang

Research output: Journal article publicationJournal articleAcademic researchpeer-review

53 Citations (Scopus)


Hydrogenated black TiO2 is receiving ever-increasing attention, primarily due to its ability to capture low-energy photons in the solar spectrum and its highly efficient redox reactivity for solar-driven water splitting. However, in-depth physical insight into the redox reactivity is still missing. In this work, we conducted a density functional theory study with Hubbard U correction (DFT+U) based on the model obtained from spectroscopic and aberration-corrected scanning transmission electron microscopy (AC-STEM) characterizations to reveal the synergy among H heteroatoms located at different surface sites where the six-coordinated Ti (Ti6C) atom is converted from an inert trapping site to a site for the interchange of photoexcited electrons. This in-depth understanding may be applicable to the rational design of highly efficient solar-light-harvesting catalysts.

Original languageEnglish
Pages (from-to)8407-8411
Number of pages5
JournalJournal of the American Chemical Society
Issue number21
Publication statusPublished - 29 May 2019

ASJC Scopus subject areas

  • Catalysis
  • General Chemistry
  • Biochemistry
  • Colloid and Surface Chemistry


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