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Band Gap Modulation in Zirconium-Based Metal-Organic Frameworks by Defect Engineering

revised on 25.07.2019, 15:33 and posted on 25.07.2019, 22:15 by Marco Taddei, Giulia M. Schukraft, Michael E. A. Warwick, Davide Tiana, Matthew McPherson, Daniel R. Jones, Camille Petit
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.


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Swansea University


United Kingdom

ORCID For Submitting Author


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There are no conflicts to declare.