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Selection of a suitable ZIF-8/ionic liquid (IL) based composite for selective CO(2) capture: the role of anions at the interface

The effective capture of CO(2) from the atmosphere is much needed to reduce its environmental impact. The design and development of CO(2) capturing materials is getting much attention. A zeolitic imidazolate framework (ZIF) can replace many of the conventional materials in gas separation due to its...

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Autores principales: Thomas, Anoopa, Ahamed, Rafiq, Prakash, Muthuramalingam
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9057324/
https://www.ncbi.nlm.nih.gov/pubmed/35518407
http://dx.doi.org/10.1039/d0ra07927h
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author Thomas, Anoopa
Ahamed, Rafiq
Prakash, Muthuramalingam
author_facet Thomas, Anoopa
Ahamed, Rafiq
Prakash, Muthuramalingam
author_sort Thomas, Anoopa
collection PubMed
description The effective capture of CO(2) from the atmosphere is much needed to reduce its environmental impact. The design and development of CO(2) capturing materials is getting much attention. A zeolitic imidazolate framework (ZIF) can replace many of the conventional materials in gas separation due to its stability and high performance. Here, we analyzed the effect of encapsulation of ionic liquids (ILs) into the pores of ZIF-8 for selective CO(2) capture and separation. The [BMIM](+) cation with a series of anions was selected to study suitable carbon capture materials using density functional theory (DFT) approaches. Our calculations suggest that the nitrogen containing anions are not well adsorbed on the ZIF-8 surface but their gas separation performance is not affected by these interfacial interactions. This is confirmed from the CO(2)/N(2) and CO(2)/CH(4) selectivity of these composites, calculated using grand canonical Monte Carlo (GCMC) simulations. A suitable force field for the composites was identified by comparing the available force fields with the experiments. The IL@ZIF-8 composite shows better CO(2) selectivity compared to pristine ZIF-8. Fluorinated hydrophobic anions (such as [BF(4)](−), [PF(6)](−) and [Tf(2)N](−)) in the composites show better CO(2) adsorption and significant CO(2) selectivity than pristine ZIF-8, especially at low pressure. The nature of the anion plays an important role in CO(2) separation, rather than its stability at the pores of ZIF-8. Close scrutiny of the results reveal that the CO(2) selectivity of these composite materials depends on the anion of the IL and thus through the selection of a suitable anion we can significantly enhance the CO(2) selectivity for different flue gas mixtures. Our molecular level design shows that the selection of suitable anions in IL based composites is very important in identifying potential carbon capture materials for industrial applications.
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spelling pubmed-90573242022-05-04 Selection of a suitable ZIF-8/ionic liquid (IL) based composite for selective CO(2) capture: the role of anions at the interface Thomas, Anoopa Ahamed, Rafiq Prakash, Muthuramalingam RSC Adv Chemistry The effective capture of CO(2) from the atmosphere is much needed to reduce its environmental impact. The design and development of CO(2) capturing materials is getting much attention. A zeolitic imidazolate framework (ZIF) can replace many of the conventional materials in gas separation due to its stability and high performance. Here, we analyzed the effect of encapsulation of ionic liquids (ILs) into the pores of ZIF-8 for selective CO(2) capture and separation. The [BMIM](+) cation with a series of anions was selected to study suitable carbon capture materials using density functional theory (DFT) approaches. Our calculations suggest that the nitrogen containing anions are not well adsorbed on the ZIF-8 surface but their gas separation performance is not affected by these interfacial interactions. This is confirmed from the CO(2)/N(2) and CO(2)/CH(4) selectivity of these composites, calculated using grand canonical Monte Carlo (GCMC) simulations. A suitable force field for the composites was identified by comparing the available force fields with the experiments. The IL@ZIF-8 composite shows better CO(2) selectivity compared to pristine ZIF-8. Fluorinated hydrophobic anions (such as [BF(4)](−), [PF(6)](−) and [Tf(2)N](−)) in the composites show better CO(2) adsorption and significant CO(2) selectivity than pristine ZIF-8, especially at low pressure. The nature of the anion plays an important role in CO(2) separation, rather than its stability at the pores of ZIF-8. Close scrutiny of the results reveal that the CO(2) selectivity of these composite materials depends on the anion of the IL and thus through the selection of a suitable anion we can significantly enhance the CO(2) selectivity for different flue gas mixtures. Our molecular level design shows that the selection of suitable anions in IL based composites is very important in identifying potential carbon capture materials for industrial applications. The Royal Society of Chemistry 2020-10-26 /pmc/articles/PMC9057324/ /pubmed/35518407 http://dx.doi.org/10.1039/d0ra07927h Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Thomas, Anoopa
Ahamed, Rafiq
Prakash, Muthuramalingam
Selection of a suitable ZIF-8/ionic liquid (IL) based composite for selective CO(2) capture: the role of anions at the interface
title Selection of a suitable ZIF-8/ionic liquid (IL) based composite for selective CO(2) capture: the role of anions at the interface
title_full Selection of a suitable ZIF-8/ionic liquid (IL) based composite for selective CO(2) capture: the role of anions at the interface
title_fullStr Selection of a suitable ZIF-8/ionic liquid (IL) based composite for selective CO(2) capture: the role of anions at the interface
title_full_unstemmed Selection of a suitable ZIF-8/ionic liquid (IL) based composite for selective CO(2) capture: the role of anions at the interface
title_short Selection of a suitable ZIF-8/ionic liquid (IL) based composite for selective CO(2) capture: the role of anions at the interface
title_sort selection of a suitable zif-8/ionic liquid (il) based composite for selective co(2) capture: the role of anions at the interface
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9057324/
https://www.ncbi.nlm.nih.gov/pubmed/35518407
http://dx.doi.org/10.1039/d0ra07927h
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