Hydrogenated black TiO 2 is receiving everincreasing 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 indepth understanding may be applicable to the rational design of highly efficient solar-light-harvesting catalysts.

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Upconversion heterojunction synergistic effect for photocatalytic degradation of organic pollutants.

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