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

revised on 25.07.2019 and posted on 25.07.2019 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.


Email Address of Submitting Author


Swansea University


United Kingdom

ORCID For Submitting Author


Declaration of Conflict of Interest

There are no conflicts to declare.