Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 141, Issue 21, Pages 8407-8411Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jacs.9b01836
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Funding
- NSF of China [21601042]
- Science Technology and Innovation Committee of Shenzhen Municipality [JCYJ20170818104105891]
- Guangdong-Hong Kong Technology Cooperation Funding Scheme [2017A050506048]
- Hong Kong Scholars Program
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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 (Ti-6C) 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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