1 research outputs found
Effect of Benzoic Acid as a Modulator in the Structure of UiO-66: An Experimental and Computational Study
The
identification and quantification of defects are undoubtedly
thorough challenges in the characterization of “defect-engineered”
metal–organic frameworks (MOFs). UiO-66, known for its exceptional
stability and defect tolerance, has been a popular target for defect-engineering
studies. Herein, we show that synthesizing UiO-66 in the presence
of an excess of benzoic acid is a reliable method for obtaining UiO-66
samples with a very high concentration of missing-cluster defects,
allowing one to modulate specific properties (i.e., surface area and
hydrophobicity). This was elucidated by a multitechnique marriage
of experimental and computational methods: a combination of PXRD,
dissolution/<sup>1</sup>H NMR spectroscopy, and N<sub>2</sub> sorption
measurements was used to quantify the defect loading, while vibrational
spectroscopies (FTIR and Raman) allowed us to unequivocally identify
the defect structure by comparison with DFT-simulated spectra and
visual analysis of the computed vibrational modes