Effect of Benzoic Acid as a Modulator in the Structure of UiO-66: An Experimental and Computational Study
Cesare Atzori
1
,
Greig C Shearer
2
,
R. Dovesi
3
,
B. Civalleri
3
,
Francesca Bonino
1
,
Carlo Lamberti
3, 4
,
Stian Svelle
2
,
K. P. Lillerud
2
,
Silvia Bordiga
1, 2
1
3
Publication type: Journal Article
Publication date: 2017-04-25
scimago Q1
wos Q3
SJR: 0.914
CiteScore: 6.2
Impact factor: 3.2
ISSN: 19327447, 19327455
Surfaces, Coatings and Films
Electronic, Optical and Magnetic Materials
Physical and Theoretical Chemistry
General Energy
Abstract
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/1H NMR spectroscopy, and N2 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.
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219
Total citations:
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Citations from 2024:
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(22%)
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Atzori C. et al. Effect of Benzoic Acid as a Modulator in the Structure of UiO-66: An Experimental and Computational Study // Journal of Physical Chemistry C. 2017. Vol. 121. No. 17. pp. 9312-9324.
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Atzori C., Shearer G. C., Dovesi R., Civalleri B., Bonino F., Lamberti C., Svelle S., Lillerud K. P., Bordiga S. Effect of Benzoic Acid as a Modulator in the Structure of UiO-66: An Experimental and Computational Study // Journal of Physical Chemistry C. 2017. Vol. 121. No. 17. pp. 9312-9324.
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RIS
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TY - JOUR
DO - 10.1021/acs.jpcc.7b00483
UR - https://doi.org/10.1021/acs.jpcc.7b00483
TI - Effect of Benzoic Acid as a Modulator in the Structure of UiO-66: An Experimental and Computational Study
T2 - Journal of Physical Chemistry C
AU - Atzori, Cesare
AU - Shearer, Greig C
AU - Dovesi, R.
AU - Civalleri, B.
AU - Bonino, Francesca
AU - Lamberti, Carlo
AU - Svelle, Stian
AU - Lillerud, K. P.
AU - Bordiga, Silvia
PY - 2017
DA - 2017/04/25
PB - American Chemical Society (ACS)
SP - 9312-9324
IS - 17
VL - 121
SN - 1932-7447
SN - 1932-7455
ER -
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@article{2017_Atzori,
author = {Cesare Atzori and Greig C Shearer and R. Dovesi and B. Civalleri and Francesca Bonino and Carlo Lamberti and Stian Svelle and K. P. Lillerud and Silvia Bordiga},
title = {Effect of Benzoic Acid as a Modulator in the Structure of UiO-66: An Experimental and Computational Study},
journal = {Journal of Physical Chemistry C},
year = {2017},
volume = {121},
publisher = {American Chemical Society (ACS)},
month = {apr},
url = {https://doi.org/10.1021/acs.jpcc.7b00483},
number = {17},
pages = {9312--9324},
doi = {10.1021/acs.jpcc.7b00483}
}
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Atzori, Cesare, et al. “Effect of Benzoic Acid as a Modulator in the Structure of UiO-66: An Experimental and Computational Study.” Journal of Physical Chemistry C, vol. 121, no. 17, Apr. 2017, pp. 9312-9324. https://doi.org/10.1021/acs.jpcc.7b00483.
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