期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 59, 期 35, 页码 15061-15068出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.202004747
关键词
carbon nitrides; organic photocatalysis; potassium poly(heptazine imide); singlet oxygen; solid-state sensitizer
资金
- Deutsche Forschungsgemeinschaft [DFG-An 156 13-1]
- Max Planck Society
- Australian Government
- Government of Western Australia
- Australian Research Council (ARC) Future Fellowship [FT170100373]
- Institute of Solid State Chemistry of the UB RAS [0397-2019-0003]
Polymeric carbon nitride materials have been used in numerous light-to-energy conversion applications ranging from photocatalysis to optoelectronics. For a new application and modelling, we first refined the crystal structure of potassium poly(heptazine imide) (K-PHI)-a benchmark carbon nitride material in photocatalysis-by means of X-ray powder diffraction and transmission electron microscopy. Using the crystal structure of K-PHI, periodic DFT calculations were performed to calculate the density-of-states (DOS) and localize intra band states (IBS). IBS were found to be responsible for the enhanced K-PHI absorption in the near IR region, to serve as electron traps, and to be useful in energy transfer reactions. Once excited with visible light, carbon nitrides, in addition to the direct recombination, can also undergo singlet-triplet intersystem crossing. We utilized the K-PHI centered triplet excited states to trigger a cascade of energy transfer reactions and, in turn, to sensitize, for example, singlet oxygen (O-1(2)) as a starting point to synthesis up to 25 different N-rich heterocycles.
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