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Band gap modulation of zirconium-based metal-organic frameworks by defect engineering

Marco Taddei Orcid Logo, Giulia Schukraft, Michael Warwick Orcid Logo, Davide Tiana, Matthew McPherson Orcid Logo, Daniel Jones, Camille Petit

Journal of Materials Chemistry A

Swansea University Authors: Marco Taddei Orcid Logo, Michael Warwick Orcid Logo, Matthew McPherson Orcid Logo, Daniel Jones

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DOI (Published version): 10.1039/C9TA05216J

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, f...

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Published in: Journal of Materials Chemistry A
ISSN: 2050-7488 2050-7496
Published: 2019
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URI: https://cronfa.swan.ac.uk/Record/cronfa51512
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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. First principle calculations suggest that shrinking of the band gap is likely 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.
College: Faculty of Science and Engineering