Computational investigation of the performance of ZIF-8 with encapsulated ionic liquids towards CO2 capture*
Amro M.O. Mohamed, Salvador Moncho, Panagiotis Krokidas, Konstantinos Kakosimos, Edward N. Brothers, Ioannis G. Economou
Energy and Fuel Processing, Catalysis
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.
Accepted/In press - 1 Jan 2019
Ionic Liquids
Imides
Gas fuel purification
R Factors
CO capture
Mohamed, A. M. O., Moncho, S., Krokidas, P., Kakosimos, K., Brothers, E. N., & Economou, I. G. (Accepted/In press). Computational investigation of the performance of ZIF-8 with encapsulated ionic liquids towards CO2 capture* Molecular Physics. https://doi.org/10.1080/00268976.2019.1666170
Computational investigation of the performance of ZIF-8 with encapsulated ionic liquids towards CO2 capture* . / Mohamed, Amro M.O.; Moncho, Salvador; Krokidas, Panagiotis; Kakosimos, Konstantinos; Brothers, Edward N.; Economou, Ioannis G.
In: Molecular Physics, 01.01.2019.
Mohamed, AMO, Moncho, S, Krokidas, P, Kakosimos, K, Brothers, EN & Economou, IG 2019, 'Computational investigation of the performance of ZIF-8 with encapsulated ionic liquids towards CO2 capture* ', Molecular Physics. https://doi.org/10.1080/00268976.2019.1666170
Mohamed AMO, Moncho S, Krokidas P, Kakosimos K, Brothers EN, Economou IG. Computational investigation of the performance of ZIF-8 with encapsulated ionic liquids towards CO2 capture* Molecular Physics. 2019 Jan 1. https://doi.org/10.1080/00268976.2019.1666170
Mohamed, Amro M.O. ; Moncho, Salvador ; Krokidas, Panagiotis ; Kakosimos, Konstantinos ; Brothers, Edward N. ; Economou, Ioannis G. / Computational investigation of the performance of ZIF-8 with encapsulated ionic liquids towards CO2 capture* In: Molecular Physics. 2019.
@article{fba70685373347c193043d79ffa05aa8,
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.}",
journal = "Molecular Physics",
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.
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
JO - Molecular Physics
JF - Molecular Physics