H. Vrielinck

The coordinatively saturated vanadium MIL-47 as a low leaching heterogeneous catalyst in the oxidation of cyclohexene

K. Leus, M. Vandichel, Y-Y Liu, I. Muylaert, J. Musschoot, H. Vrielinck, F. Callens, G.B. Marin, C. Detavernier, Y.Z. Khimyak, M. Waroquier, V. Van Speybroeck, P. Van der Voort
Journal of Catalysis
285 (1) 196-207
2012
A1

Abstract 

A Metal Organic Framework, containing coordinatively saturated V+IV sites linked together by terephthalic linkers (V-MIL-47), is evaluated as a catalyst in the epoxidation of cyclohexene. Different solvents and conditions are tested and compared. If the oxidant TBHP is dissolved in water, a significant leaching of V-species into the solution is observed, and also radical pathways are prominently operative leading to the formation of an adduct between the peroxide and cyclohexene. If, however, the oxidant is dissolved in decane, leaching is negligible and the structural integrity of the V-MIL-47 is maintained during successive runs. The selectivity toward the epoxide is very high in these circumstances. Extensive computational modeling is performed to show that several reaction cycles are possible. EPR and NMR measurements confirm that at least two parallel catalytic cycles are co-existing: one with V+IV sites and one with pre-oxidized V+V sites, and this is in complete agreement with the theoretical predictions.

Open Access version available at UGent repository

Understanding the breathing behavior of the flexible metal-organic framework MIL-53(Al) using computational vibrational spectroscopy

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Poster

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MOFSIM2019
Ghent, Belgium
Wednesday, 10 April, 2019 to Friday, 12 April, 2019

Understanding the breathing behavior of the flexible metal-organic framework MIL-53(Al) using computational vibrational spectroscopy

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Poster

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Computational spectroscopy: bridging theory and experiment
Como, Italy
Sunday, 9 September, 2018 to Friday, 14 September, 2018

Understanding the breathing behavior of the flexible metal-organic framework MIL-53(Al) using computational vibrational spectroscopy

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Poster

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Ab initio modeling in solid state chemistry
Torino, Italy
Sunday, 2 September, 2018 to Friday, 7 September, 2018

Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach

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Poster

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MolSim 2018
Amsterdam, The Netherlands
Thursday, 11 January, 2018

Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach

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Poster

Conference / event / venue 

EUROMOF 2017
Delft, The Netherlands
Monday, 30 October, 2017

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