Hexane isomers separation on an isoreticular series of microporous Zr carboxylate metal organic frameworks

Henrique, A and Maity, T and Zhao, H and Brântuas, PF and Rodrigues, AE and Nouar, F and Ghoufi, A and Maurin, G and Silva, JAC and Serre, C (2020) Hexane isomers separation on an isoreticular series of microporous Zr carboxylate metal organic frameworks. In: Journal of Materials Chemistry A, 8 (34). pp. 17780-17789.

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Abstract

A series of isoreticular Zr carboxylate MOFs, MIL-140A, B and C, exhibiting 1D microporous triangular shaped channels and based on different aromatic dicarboxylate ligands (1,4-BDC, 2,6-NDC and 4,4�-BPDC, respectively), were investigated by chromatographic breakthrough experiments regarding their ability to separate hexane isomers (nC6/2MP/3MP/23DMB/22DMB). Both single and equimolar multicomponent experiments were performed at the temperatures 343, 373, and 423 K and a total hydrocarbon pressure up to 50.0 kPa using the MIL-140B form. The elution order is similar to that of the normal boiling point of the compounds nC6 > 2MP > 3MP > 23DMB > 22DMB. It is noteworthy that this material enables separation of the hexane isomers by class, linear > mono-branched > di-branched, with a selectivity (linear + mono-branched isomers/di-branched isomers) up to 10 at 343 K, decreasing, however, as the temperature increases. Grand canonical Monte Carlo simulations were further performed to gain insight into the adsorption/separation mechanisms, highlighting the crucial need to consider a tiny tilting of the organic linkers for capturing the experimental observations. The impact of the pore size was finally assessed through the comparison with MIL-140A and MIL-140C, respectively, based on multicomponent experiments at 343 K. We evidenced a significant decrease of the selectivity (about 2) in both cases while the loadings were decreased or increased for MIL-140A and MIL-140C, respectively. Additionally, MIL-140C was demonstrated to exhibit an uncommon shift in the elution order occurring between nC6 and 3MP, 3MP being the last compound to saturate in the column. © The Royal Society of Chemistry 2020.

Item Type:	Journal Article
Publication:	Journal of Materials Chemistry A
Publisher:	Royal Society of Chemistry
Additional Information:	The copyright of this article belongs to Royal Society of Chemistry
Keywords:	Carboxylation; Chromatography; Hexane; Metal-Organic Frameworks; Microporosity; Monte Carlo methods; Organic polymers; Organometallics; Plants (botany); Pore size; Separation; Zirconium, Branched isomers; Breakthrough experiment; Grand canonical Monte Carlo simulation; Multicomponents; Normal boiling points; Organic linkers; Temperature increase; Total hydrocarbons, Isomers
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	12 Oct 2020 09:52
Last Modified:	12 Oct 2020 09:52
URI:	http://eprints.iisc.ac.in/id/eprint/66673

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