Effect of Benzoic Acid as a Modulator in the Structure of UiO-66: An Experimental and Computational Study

被引：202

作者：

Atzori, Cesare ^{[1
,2
]}

Shearer, Greig C. ^{[3
]}

Maschio, Lorenzo ^{[4
,5
]}

Civalleri, Bartolomeo ^{[4
,5
]}

Bonino, Francesca ^{[1
,2
]}

Lamberti, Carlo ^{[4
,5
,6
]}

Svelle, Stian ^{[3
]}

Lillerud, Karl Petter ^{[3
]}

Bordiga, Silvia ^{[1
,2
,3
]}

机构：

[1] Univ Turin, Dept Chem, NIS, Via Quarello 15, I-10135 Turin, Italy

[2] Univ Turin, INSTM Reference Ctr, Via Quarello 15, I-10135 Turin, Italy

[3] Univ Oslo, Dept Chem, POB 1033, N-0315 Oslo, Norway

[4] Univ Turin, Dept Chem, NIS, Via Giuria 7, I-10125 Turin, Italy

[5] Univ Turin, INSTM Reference Ctr, Via Giuria 7, I-10125 Turin, Italy

[6] Southern Fed Univ, IRC Smart Mat, Zorge St 5, Rostov Na Donu 344090, Russia

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2017年 / 121卷 / 17期

关键词：

METAL-ORGANIC FRAMEWORK; ANALYTICAL RAMAN INTENSITIES; FOCK/KOHN-SHAM METHOD; CO2; ADSORPTION; HYDROGEN STORAGE; PERIODIC-SYSTEMS; FACILE SYNTHESIS; LINKER DEFECTS; STABILITY; WATER;

D O I：

10.1021/acs.jpcc.7b00483

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 andhydrophobicity). This was elucidated by a multitechnique marriage of experimental and computational methods: a combination of PXRD, dissolution/H-1 NMR spectroscopy, and N-2 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.

引用

页码：9312 / 9324

页数：13

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