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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Abstract 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.
AbstractList The hydrogenated black TiO2 is receiving ever-increasing atten-tion, primarily due to the ability of capturing low energy photons in the solar spectrum and the highly efficient redox reactivity for solar-driven water splitting. However, an in-depth understanding of the physical insight into the redox reactivity is still missing. In this work, we conducted the density functional theory (DFT) study based on the model obtained from spectroscopic and aber-ration-corrected scanning transmission electron microscopy (AC-STEM) characterizations to reveal the synergy of H heteroatoms located at different surface sites where six-coordinated Ti (Ti6C) atom is converted from an inert trapping site to an interchange site of the photoexcited electrons. This in-depth understanding may be applicable to the rational design of highly efficient solar-harvesting catalysts.
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.
Author Guo, Yao
Chen, Shunwei
An, Liang
Yu, Yaoguang
Zhang, Ruiqin
Ren, Ji-Chang
Li, Yangyang
Huang, Chao
Tian, Haoran
Zhao, Yanling
Bian, Haidong
Huang, Miaoyan
AuthorAffiliation Nano and Heterogeneous Materials Center, School of Materials Science and Engineering
Beijing Computational Science Research Center
City University of Hong Kong
Department of Mechanical Engineering
Department of Materials Science and Engineering
Shenzhen Research Institute
Department of Physics
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Snippet 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...
The hydrogenated black TiO2 is receiving ever-increasing atten-tion, primarily due to the ability of capturing low energy photons in the solar spectrum and the...
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Title Hydrogen-Location-Sensitive Modulation of the Redox Reactivity for Oxygen-Deficient TiO2
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https://www.ncbi.nlm.nih.gov/pubmed/31083914
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