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Disclosing the Complex Structure of UiO-66 Metal Organic Framework: A Synergic Combination of Experiment and Theory

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Valenzano, Loredana, Civalleri, Bartolomeo, Chavan, Sachin, Bordiga, Silvia, Nilsen, Merete H., Jakobsen, Søren, Lillerud, Karl Petter, Lamberti, Carlo·2011·Chemistry of Materials
DOI 10.1021/cm1022882
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Abstract

Through a combined use of experimental and theoretical approaches such as XRPD, EXAFS, IR, and UV−vis spectroscopies and ab initio periodic DFT calculations, we report a detailed characterization of structural, vibrational, and electronic properties of UiO-66 (Zr-BDC MOF) in its hydroxylated and dehydroxylated forms. The stability of the materials with respect to the most common solvents, acids, and bases is determined by combining XRPD and TGA/MS techniques. The structures of the two forms of UiO-66 are refined through an interactive XRPD/EXAFS approach and validated by ab initio calculations. Experimental and calculated IR spectra are reported and compared to enlighten the nature of vibrational modes upon dehydroxylation and to show the complete reversibility of the dehydration/hydration phenomenon. Experimental and calculated band gaps are also reported and compared. In this work, we show the necessity to combine, in a synergic way, different experimental techniques and periodic ab initio approaches to disclose and fully understand the nature of complex novel materials such as UiO-66 on structural, vibrational, and electronic grounds. The correct structure refinement could not be possible using one of these three approaches alone, in particular, XRPD data were unable to detect an important distortion of the Zr 6 O 6 units of the dehydrated material that was, however, foreseen in the ab initio calculations and measured in the EXAFS spectra.

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Metadata

Authors
Valenzano, L., Civalleri, B., Chavan, S., Bordiga, S., Nilsen, M. H., Jakobsen, S., Lillerud, K. P., & Lamberti, C.
Venue
Chemistry of Materials
Publisher
American Chemical Society (ACS)
Published
2011-03-04
Volume
23
Issue
7
Pages
1700-1718
ISSN
  • 0897-4756 (ISSN-L)
  • 1520-5002
DOI
10.1021/cm1022882
OpenAlex
W2317566433
Cited by
1,919
References
78
FWCI
27.01
Type
journal article
Language
en
Open access
green

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CoChat. (2026). Citation check: Disclosing the Complex Structure of UiO-66 Metal Organic Framework: A Synergic Combination of Experiment and Theory. https://app.cochat.ai/papers/10.1021/cm1022882
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Valenzano, L., Civalleri, B., Chavan, S., Bordiga, S., Nilsen, M. H., Jakobsen, S., Lillerud, K. P., & Lamberti, C. (2011). Disclosing the Complex Structure of UiO-66 Metal Organic Framework: A Synergic Combination of Experiment and Theory. Chemistry of Materials. https://doi.org/10.1021/cm1022882

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