Separation of Volatile Organic Compounds in TAMOF-1

Carmen González-Galán, Mabel de Fez-Febré, Stefano Giancola, Jesús González-Cobos, Anton Vidal-Ferran, José Ramón Galán-Mascarós (Corresponding author), Salvador R.G. Balestra (Corresponding author), Sofía Calero (Corresponding author)

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Abstract

Separation of volatile organic compounds is one of the most studied processes in industry. TAMOF-1 is a homochiral metal-organic framework with a crystalline network of interconnected ≈1 nm channels and has high thermal and chemical stability. Thanks to these features, it can resolve racemic mixtures of chiral drugs as a chiral stationary phase in chromatography. Interestingly, the particular shape and size of its channels, along with the presence of metallic centers and functional groups, allow establishing weak but significant interactions with guest molecules. This opens interesting possibilities not only to resolve racemates but also to separate other organic mixtures, such as saturated/unsaturated and/or linear/branched molecules. In search of these applications, we have studied the separation of volatile organic compounds in TAMOF-1. Monte Carlo simulations in the grand-canonical ensemble have been carried out to evaluate the separation of the selected molecules. Our results predict that TAMOF-1 is able to separate xylene isomers, hexane isomers, and benzene-cyclohexane mixtures. Experimental breakthrough analysis in the gas phase and also in the liquid phase confirms these predictions. Beds of TAMOF-1 are able to recognize the substitution in xylenes and the branching in hexanes, yielding excellent separation and reproducibility, thanks to the chemical and mechanical features of this material.

Original languageEnglish
Pages (from-to)30772-30785
Number of pages14
JournalACS Applied Materials and Interfaces
Volume14
Issue number27
DOIs
Publication statusPublished - 13 Jul 2022

Bibliographical note

Funding Information:
This work was supported by the Ministerio de Ciencia e Innovación through the Severo Ochoa Excellence Accreditation 2020–2023 (CEX2019-000925-S, MIC/AEI), FEDER/Ministerio de Ciencia e Innovación–Agencia Estatal de Investigación (RTI2018-095618-B-100 and PID2020-115658GB-I00), the Generalitat de Catalunya (2017-SGR-1406), and the CERCA Programme/Generalitat de Catalunya. C.G.G. thanks the Spanish “Ministerio de Educación, Cultura y Deporte” for a predoctoral fellowship (FPU16/04322). M.dF.F thanks the Spanish “Ministerio de Ciencia e Innovación” for a predoctoral fellowship (BES-2016-077046). SRGB was supported by the grant FJC2018-035697-I funded by MCIN/AEI/10.13039/501100011033 and also supported by the grant POSTDOC_21_00069 funded by Agencia Andaluza de Conocimiento. The authors thank C3UPO for the HPC support. The authors thank Dr. Jose Luis Núñez-Rico for helpful discussion and advice.

Keywords

  • benzene
  • cyclohexane
  • hexane
  • separation
  • TAMOF-1
  • VOCs
  • xylene

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