Π-Complexation for olefin/paraffin separation using aluminosilicates

A. Luna-Triguero, A. Sławek, R. Sánchez-de-Armas, J. J. Gutiérrez-Sevillano, C. O. Ania, J. B. Parra, J. M. Vicent-Luna (Corresponding author), Sofia Calero

Onderzoeksoutput: Bijdrage aan tijdschriftTijdschriftartikelAcademicpeer review

35 Citaten (Scopus)

Samenvatting

The purification of the α-olefins though challenging, is mandatory step for their use in the chemical industry. Since adsorptive separation using zeolites is one of the most promising alternatives for olefin/paraffin separation in terms of energy efficiency, we use a combination of experiments and molecular simulations to study the effect that the topology and chemical composition of the zeolite exert on the purification of olefins. To this aim we developed an effective potential for the cations with the double bond of the olefins. The potential parameters were validated with our experimental adsorption isotherms and isobars of propylene and 1-hexene. We performed an extensive study of propane/propylene separation in more than 200 all silica zeolites and several aluminosilicates. We also performed DFT and classical optimization of the structures, obtaining the minimum energy of a given chemical composition and topology, which is key factor for the adsorption mechanisms. DFT calculations also allowed the analysis of binding energies and binding geometries of propane and propylene in NaY and LTA5A. We discussed the effect exerted by the cations on the separation performance of the zeolites. Our study shows that aluminosilicates with calcium cations are the best candidates to separate olefins from paraffins, due to the stronger interaction of the double bond of olefins with these divalent cations.

Originele taal-2Engels
Artikelnummer122482
Aantal pagina's12
TijdschriftChemical Engineering Journal
Volume380
DOI's
StatusGepubliceerd - 15 jan. 2020

Financiering

This work was supported by the Spanish Ministerio de Economía y Competitividad (CTQ2016-80206-P) and for the Ministerio de Ciencia, Innovación y Universidades (CTQ2017-92173-EXP). We thank C3UPO for the HPC support. A. Luna-Triguero and J. M. Vicent-Luna thank to Santander Universidades for their Beca Iberoamérica Santander Investigación. A. Sławek obtained financial resources as part of financing the doctoral scholarship from the National Science Center, Poland Grant No. 2018/28/T/ST5/00274. This work was supported by the Spanish Ministerio de Economía y Competitividad ( CTQ2016-80206-P ) and for the Ministerio de Ciencia, Innovación y Universidades ( CTQ2017-92173-EXP ). We thank C3UPO for the HPC support. A. Luna-Triguero and J. M. Vicent-Luna thank to Santander Universidades for their Beca Iberoamérica Santander Investigación. A. Sławek obtained financial resources as part of financing the doctoral scholarship from the National Science Center, Poland Grant No. 2018/28/T/ST5/00274.

FinanciersFinanciernummer
Ministerio de Ciencia e InnovaciónCTQ2017-92173-EXP
Ministerio de Economía y CompetitividadCTQ2016-80206-P
Narodowe Centrum Nauki2018/28/T/ST5/00274

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