Selective Adsorption and Separation of Xylene Isomers and Ethylbenzene with the Microporous Vanadium(IV) Terephthalate MIL‐47

Alaerts, Luc; Kirschhock, Christine; Maes, M.; Veen, Monique A. van der; Finsy, Vincent; Depla, Anouschka; Martens, Jürgen; Baron, Gino V.; Jacobs, Pierre; Denayer, Joeri; Vos, Dirk De

doi:10.1002/ange.200700056

Cited by 103 publications

(88 citation statements)

References 34 publications

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“…The selectivity of xylene isomers in MIL-47 most likely originates from packing effects, as suggested by Alaerts and Finsy et al [8,9], It has been speculated that molecules are adsorbed by pairs at high loadings, their benzene rings facing each other and approximately parallel to the aromatic rings of the teraphthalate linkers. Additionally, the spatial arrangement of the methyl groups of each xylene should play a significant role in the determination of the preferential adsorption.…”

Section: Introductionmentioning

confidence: 90%

“…The authors attribute this discrepancy to small changes of the framework structure with temperature. The saturation loading reached in their simulations was about 4 molecules per unit cell while experimentally the maximum loading was 3.4 molecules per unit cell [8,9].…”

Section: Introductionmentioning

confidence: 94%

“…In previous work, some of the authors showed that Metal-Organic Frameworks could be successfully used as selective adsorbents for the industrially relevant separations of paraxylene (pX) versus meta-xylene (mX) and ortho-xylene (oX) versus ethylbenzene (eB) [8][9][10].…”

Section: Introductionmentioning

confidence: 99%

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Host–guest and guest–guest interactions between xylene isomers confined in the MIL-47(V) pore system

Ghysels

Vandichel

Verstraelen

et al. 2012

Highlights in Theoretical Chemistry

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The porous MIL-47 material shows a selective adsorption behavior for para, ortho, and meta-isomers of xylenes, making the material a serious candidate for separation applications.The origin of the selectivity lies in the differences in interactions (energetic) and confining (entropic). This paper investigates the xylene-framework interactions and the xylene-xylene interactions with quantum mechanical calculations, using a dispersion corrected density functional and periodic boundary conditions to describe the crystal. First, the strength and geometrical characteristics of the optimal xylene-xylene interactions are quantified by studying the pure and mixed pairs in gas phase. An extended set of initial structures is created and optimized to sample as many relative orientations and distances as possible. Next, the pairs are brought in the pores of MIL-47. The interaction with the terephthalic linkers and other xylenes, increases the stacking energy in gas phase (-31.7 kJ/mol per pair) by roughly a factor four in the fully-loaded state (-58.3 kJ/mol per xylene). Our decomposition of the adsorption energy shows various trends in the contributing xylene-xylene interactions. The absence of a significant difference in energetics between the isomers indicates that entropic effects must be mainly responsible for the separation behavior.Corresponding authors: an.ghysels@ugent.be, veronique.vanspeybroeck@ugent.be 2

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Section: Introductionmentioning

confidence: 90%

Section: Introductionmentioning

confidence: 94%

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Host–guest and guest–guest interactions between xylene isomers confined in the MIL-47(V) pore system

Ghysels

Vandichel

Verstraelen

et al. 2012

Highlights in Theoretical Chemistry

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“…The stacking of the xylene molecules within the MIL 47 and MIL 53 structures has been reported by Finsy et al (2008Finsy et al ( , 2009, and Alaerts et al (2007Alaerts et al ( , 2008aAlaerts et al ( , 2008b. This stacking is due to the interaction of the aromatic ring of the adsorbate molecules with the aromatic ring of the organic linker, so called π−π stacking.…”

Section: Molecular Simulation Of Xylene Isomers Adsorption In Uio 66mentioning

confidence: 89%

ADSORPTION OF XYLENE ISOMERS IN METAL ORGANIC FRAMEWORK UiO-66 BY MOLECULAR SIMULATIONS

Granato

Martins²,

Ferreira³

et al. 2015

Anais Do XX Congresso Brasileiro De Engenharia Química

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-This work presents results of molecular simulations on adsorption of the four xylene isomers (o-, m-, p-xylene and ethylbenzene) in the porous zirconium terephthalate UiO-66. Grand-canonical Monte Carlo simulations (GCMC) are compared to multi-component adsorption equilibrium data obtained by breakthrough experiments. Additionally, the adsorption behavior of each isomer in order to better understand the multicomponent adsorption was evaluated. The simulations confirm that the experimentally observed ortho-selectivity is preferential in relation to the other isomers. Access to the small cages seems to be favored for o-xylene due to its more compact structure that provides more advantages in terms of rotation degrees of freedom. Furthermore, it was found that there is a competition between the other three isomers for adsorption in the UiO-66.

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“…The selectivities for pX over ortho-xylene (6.5 ) and EB (5.8 ) of 5.6 and 2.4, respectively, are also high. [21] Current pX/mX separation processes use (K, Ba)-exchanged and Kexchanged zeolite Y, for which the selectivity parameter a pXmX = 4 and 4.5, respectively. [22] Rigid MOF materials can produce equivalent performance (e.g.…”

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confidence: 99%

Shape Selectivity by Guest‐Driven Restructuring of a Porous Material

et al. 2014

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A flexible metal-organic framework selectively sorbs para-(pX) over meta-xylene (mX) by synergic restructuring around pX coupled with generation of unused void space upon mX loading. The nature of the structural change suggests more generally that flexible structures which are initially mismatched in terms of fit and capacity to the preferred guest are strong candidates for effective molecular separations.

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Selective Adsorption and Separation of Xylene Isomers and Ethylbenzene with the Microporous Vanadium(IV) Terephthalate MIL‐47

Cited by 103 publications

References 34 publications

Host–guest and guest–guest interactions between xylene isomers confined in the MIL-47(V) pore system

Host–guest and guest–guest interactions between xylene isomers confined in the MIL-47(V) pore system

ADSORPTION OF XYLENE ISOMERS IN METAL ORGANIC FRAMEWORK UiO-66 BY MOLECULAR SIMULATIONS

Shape Selectivity by Guest‐Driven Restructuring of a Porous Material

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