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

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....

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Published inJournal of the American Chemical Society Vol. 141; no. 21; pp. 8407 - 8411
Main Authors Guo, Yao, Chen, Shunwei, Yu, Yaoguang, Tian, Haoran, Zhao, Yanling, Ren, Ji-Chang, Huang, Chao, Bian, Haidong, Huang, Miaoyan, An, Liang, Li, Yangyang, Zhang, Ruiqin
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 29.05.2019
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Summary: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.
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ISSN:0002-7863
1520-5126
DOI:10.1021/jacs.9b01836