Computational investigation of the performance of ZIF-8 with encapsulated ionic liquids towards CO2 capture*

Research output: Contribution to journalArticle

Abstract

The effect of Ionic Liquid (IL) encapsulation in Metal Organic Frameworks (MOFs) is extensively studied towards the enhancement of the MOFs as CO2-selective materials. The influence of the IL anion-cation pair type is investigated through the combination of two different cations, namely 1-butyl-3-methylimidazolium [bmim+] and 1-octyl-3-methylimidazolium [omim+] and three distinct anions, namely bis-trifluoromethylsulfonyl-imide [Tf2N], tricyanomethanide [TCM], and tertracyanoborate [B(CN)4 ], that can be encapsulated in ZIF-8, resulting in a series of ZIF hybrids (IL@ZIF-8). The study investigates the impact of the anion and the cation on the separation of CO2 from mixtures with CH4 and N2. Monte Carlo simulations of adsorption of the three gases in both the pristine ZIF-8 and in ILs@ZIF-8 reveal that CO2 capacity increases dramatically for the case of ILs@ZIF-8. Moreover, analysis of the simulations and additional density functional theory calculations show that CO2/CH4 (related to natural gas purification) and CO2/N2 (related to post-combustion CO2 capture) mixture selectivity is affected by the distribution, composition and type of the IL pair. Moreover, the sorbent selection parameter, S, and the regenerability factor, R, are used to evaluate the performance of all IL@ZIF-8 analogues along with other known CO2-selective materials.

Original languageEnglish
JournalMolecular Physics
DOIs
Publication statusAccepted/In press - 1 Jan 2019

Fingerprint

Ionic Liquids
Anions
Cations
liquids
anions
Interleukin-8
cations
Metals
Natural Gas
Imides
Gas fuel purification
R Factors
sorbents
imides
natural gas
Sorbents
Encapsulation
purification
metals
Adsorption

Keywords

  • CO capture
  • gas separation
  • ionic liquids
  • Metal organic frameworks

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

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title = "Computational investigation of the performance of ZIF-8 with encapsulated ionic liquids towards CO2 capture*",
abstract = "The effect of Ionic Liquid (IL) encapsulation in Metal Organic Frameworks (MOFs) is extensively studied towards the enhancement of the MOFs as CO2-selective materials. The influence of the IL anion-cation pair type is investigated through the combination of two different cations, namely 1-butyl-3-methylimidazolium [bmim+] and 1-octyl-3-methylimidazolium [omim+] and three distinct anions, namely bis-trifluoromethylsulfonyl-imide [Tf2N−], tricyanomethanide [TCM−], and tertracyanoborate [B(CN)4 −], that can be encapsulated in ZIF-8, resulting in a series of ZIF hybrids (IL@ZIF-8). The study investigates the impact of the anion and the cation on the separation of CO2 from mixtures with CH4 and N2. Monte Carlo simulations of adsorption of the three gases in both the pristine ZIF-8 and in ILs@ZIF-8 reveal that CO2 capacity increases dramatically for the case of ILs@ZIF-8. Moreover, analysis of the simulations and additional density functional theory calculations show that CO2/CH4 (related to natural gas purification) and CO2/N2 (related to post-combustion CO2 capture) mixture selectivity is affected by the distribution, composition and type of the IL pair. Moreover, the sorbent selection parameter, S, and the regenerability factor, R, are used to evaluate the performance of all IL@ZIF-8 analogues along with other known CO2-selective materials.",
keywords = "CO capture, gas separation, ionic liquids, Metal organic frameworks",
author = "Mohamed, {Amro M.O.} and Salvador Moncho and Panagiotis Krokidas and Konstantinos Kakosimos and Brothers, {Edward N.} and Economou, {Ioannis G.}",
year = "2019",
month = "1",
day = "1",
doi = "10.1080/00268976.2019.1666170",
language = "English",
journal = "Molecular Physics",
issn = "0026-8976",
publisher = "Taylor and Francis Ltd.",

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T1 - Computational investigation of the performance of ZIF-8 with encapsulated ionic liquids towards CO2 capture*

AU - Mohamed, Amro M.O.

AU - Moncho, Salvador

AU - Krokidas, Panagiotis

AU - Kakosimos, Konstantinos

AU - Brothers, Edward N.

AU - Economou, Ioannis G.

PY - 2019/1/1

Y1 - 2019/1/1

N2 - The effect of Ionic Liquid (IL) encapsulation in Metal Organic Frameworks (MOFs) is extensively studied towards the enhancement of the MOFs as CO2-selective materials. The influence of the IL anion-cation pair type is investigated through the combination of two different cations, namely 1-butyl-3-methylimidazolium [bmim+] and 1-octyl-3-methylimidazolium [omim+] and three distinct anions, namely bis-trifluoromethylsulfonyl-imide [Tf2N−], tricyanomethanide [TCM−], and tertracyanoborate [B(CN)4 −], that can be encapsulated in ZIF-8, resulting in a series of ZIF hybrids (IL@ZIF-8). The study investigates the impact of the anion and the cation on the separation of CO2 from mixtures with CH4 and N2. Monte Carlo simulations of adsorption of the three gases in both the pristine ZIF-8 and in ILs@ZIF-8 reveal that CO2 capacity increases dramatically for the case of ILs@ZIF-8. Moreover, analysis of the simulations and additional density functional theory calculations show that CO2/CH4 (related to natural gas purification) and CO2/N2 (related to post-combustion CO2 capture) mixture selectivity is affected by the distribution, composition and type of the IL pair. Moreover, the sorbent selection parameter, S, and the regenerability factor, R, are used to evaluate the performance of all IL@ZIF-8 analogues along with other known CO2-selective materials.

AB - The effect of Ionic Liquid (IL) encapsulation in Metal Organic Frameworks (MOFs) is extensively studied towards the enhancement of the MOFs as CO2-selective materials. The influence of the IL anion-cation pair type is investigated through the combination of two different cations, namely 1-butyl-3-methylimidazolium [bmim+] and 1-octyl-3-methylimidazolium [omim+] and three distinct anions, namely bis-trifluoromethylsulfonyl-imide [Tf2N−], tricyanomethanide [TCM−], and tertracyanoborate [B(CN)4 −], that can be encapsulated in ZIF-8, resulting in a series of ZIF hybrids (IL@ZIF-8). The study investigates the impact of the anion and the cation on the separation of CO2 from mixtures with CH4 and N2. Monte Carlo simulations of adsorption of the three gases in both the pristine ZIF-8 and in ILs@ZIF-8 reveal that CO2 capacity increases dramatically for the case of ILs@ZIF-8. Moreover, analysis of the simulations and additional density functional theory calculations show that CO2/CH4 (related to natural gas purification) and CO2/N2 (related to post-combustion CO2 capture) mixture selectivity is affected by the distribution, composition and type of the IL pair. Moreover, the sorbent selection parameter, S, and the regenerability factor, R, are used to evaluate the performance of all IL@ZIF-8 analogues along with other known CO2-selective materials.

KW - CO capture

KW - gas separation

KW - ionic liquids

KW - Metal organic frameworks

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