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Band gap modulation in zirconium-based metal-organic frameworks by defect engineering
- Publication Year :
- 2019
- Publisher :
- Royal Society of Chemistry, 2019.
-
Abstract
- We report a defect-engineering approach to modulate the band gap of zirconium-based metal-organic framework UiO-66, enabled by grafting of a range of amino-functionalised benzoic acids at defective sites. Defect engineered MOFs were obtained by both post-synthetic exchange and modulated synthesis, featuring band gap in the 4.1-3.3 eV range. Ab-initio calculations suggest that shrinking of the band gap is mainly due to an upward shift of the valence band energy, as a result of the presence of light-absorbing monocarboxylates. The photocatalytic properties of defect-engineered MOFs towards CO2 reduction to CO in the gas phase and degradation of Rhodamine B in water were tested, observing improved activity in both cases, in comparison to a defective UiO-66 bearing formic acid as the defect-compensating species.
- Subjects :
- Materials science
Band gap
Formic acid
chemistry.chemical_element
02 engineering and technology
Photochemistry
Defect engineering
chemistry.chemical_compound
Rhodamine B
General Materials Science
MOF
Zirconium
Renewable Energy, Sustainability and the Environment
Light-absorbing monocarboxylates
Defect-engineered MOFs
General Chemistry
021001 nanoscience & nanotechnology
chemistry
UiO-66
Photocatalysis
Degradation (geology)
First principle
Metal-organic framework
0210 nano-technology
Amino-functionalised benzoic acids
Valence band energy
Subjects
Details
- Language :
- English
- Database :
- OpenAIRE
- Accession number :
- edsair.doi.dedup.....251a661f8ae2eec4969859c82a71c3f0