Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

This content will become publicly available on Fri Jun 28 00:00:00 EDT 2024

Title: Experimental and Computational Mechanisms that Govern Long-Term Stability of CO2-Adsorbed ZIF-8-Based Porous Liquids

Abstract

Porous liquids (PLs) based on the zeolitic imidazole framework ZIF-8 are attractive systems for carbon capture since the hydrophobic ZIF framework can be solvated in aqueous solvent systems without porous host degradation. However, solid ZIF-8 is known to degrade when exposed to CO2 in wet environments, and therefore the long-term stability of ZIF-8-based PLs is unknown. Here, through aging experiments, the long-term stability of a ZIF-8 PL formed using the water, ethylene glycol, and 2-methylimidazole solvent system was systematically examined, and the mechanisms of degradation were elucidated. The PL was found to be stable for several weeks, with no ZIF framework degradation observed after aging in N2 or air. However, for PLs aged in a CO2 atmosphere, formation of a secondary phase occurred within 1 day from the degradation of the ZIF-8 framework. From the computational and structural evaluation of the effects of CO2 on the PL solvent mixture, it was identified that the basic environment of the PL caused ethylene glycol to react with CO2 forming carbonate species. These carbonate species further react within the PL to degrade ZIF-8. The mechanisms governing this process involves a multistep pathway for PL degradation and lays out a long-term evaluation strategy ofmore » PLs for carbon capture. Additionally, it clearly demonstrates the need to examine the reactivity and aging properties of all components in these complex PL systems in order to fully assess their stabilities and lifetimes.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1];  [1]; ORCiD logo [1]; ORCiD logo [1]
+ Show Author Affiliations
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Laboratory Directed Research and Development (LDRD) Program
OSTI Identifier:
2311628
Report Number(s):
SAND-2023-06367J
Journal ID: ISSN 1944-8244
Grant/Contract Number:  
NA0003525; SC0012577
Resource Type:
Accepted Manuscript
Journal Name:
ACS Applied Materials and Interfaces
Additional Journal Information:
Journal Volume: 15; Journal Issue: 27; Journal ID: ISSN 1944-8244
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; porous liquids; gas adsorption; zeolitic imidazole framework; long-term stability; carbon capture; diffraction; metal organic frameworks; physiology; solvents; stability

Citation Formats

Hurlock, Matthew J., Christian, Matthew Scott, Fritzsching, Keith J., Rademacher, David X., Rimsza, Jessica M., and Nenoff, Tina M. Experimental and Computational Mechanisms that Govern Long-Term Stability of CO2-Adsorbed ZIF-8-Based Porous Liquids. United States: N. p., 2023. Web. doi:10.1021/acsami.3c06177.
Copy to clipboard
Hurlock, Matthew J., Christian, Matthew Scott, Fritzsching, Keith J., Rademacher, David X., Rimsza, Jessica M., & Nenoff, Tina M. Experimental and Computational Mechanisms that Govern Long-Term Stability of CO2-Adsorbed ZIF-8-Based Porous Liquids. United States. https://doi.org/10.1021/acsami.3c06177
Copy to clipboard
Hurlock, Matthew J., Christian, Matthew Scott, Fritzsching, Keith J., Rademacher, David X., Rimsza, Jessica M., and Nenoff, Tina M. Wed . "Experimental and Computational Mechanisms that Govern Long-Term Stability of CO2-Adsorbed ZIF-8-Based Porous Liquids". United States. https://doi.org/10.1021/acsami.3c06177.
Copy to clipboard
@article{osti_2311628,
title = {Experimental and Computational Mechanisms that Govern Long-Term Stability of CO2-Adsorbed ZIF-8-Based Porous Liquids},
author = {Hurlock, Matthew J. and Christian, Matthew Scott and Fritzsching, Keith J. and Rademacher, David X. and Rimsza, Jessica M. and Nenoff, Tina M.},
abstractNote = {Porous liquids (PLs) based on the zeolitic imidazole framework ZIF-8 are attractive systems for carbon capture since the hydrophobic ZIF framework can be solvated in aqueous solvent systems without porous host degradation. However, solid ZIF-8 is known to degrade when exposed to CO2 in wet environments, and therefore the long-term stability of ZIF-8-based PLs is unknown. Here, through aging experiments, the long-term stability of a ZIF-8 PL formed using the water, ethylene glycol, and 2-methylimidazole solvent system was systematically examined, and the mechanisms of degradation were elucidated. The PL was found to be stable for several weeks, with no ZIF framework degradation observed after aging in N2 or air. However, for PLs aged in a CO2 atmosphere, formation of a secondary phase occurred within 1 day from the degradation of the ZIF-8 framework. From the computational and structural evaluation of the effects of CO2 on the PL solvent mixture, it was identified that the basic environment of the PL caused ethylene glycol to react with CO2 forming carbonate species. These carbonate species further react within the PL to degrade ZIF-8. The mechanisms governing this process involves a multistep pathway for PL degradation and lays out a long-term evaluation strategy of PLs for carbon capture. Additionally, it clearly demonstrates the need to examine the reactivity and aging properties of all components in these complex PL systems in order to fully assess their stabilities and lifetimes.},
doi = {10.1021/acsami.3c06177},
journal = {ACS Applied Materials and Interfaces},
number = 27,
volume = 15,
place = {United States},
year = {Wed Jun 28 00:00:00 EDT 2023},
month = {Wed Jun 28 00:00:00 EDT 2023}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
This content will become publicly available on June 28, 2024
Publisher's Version of Record
https://doi.org/10.1021/acsami.3c06177
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Works referenced in this record:

Sorption Performance and Reproducibility of ZIF-8 Slurry for CO2/CH4 Separation with the Presence of Water in Solvent
journal, September 2018

  • Jia, Chongzhi; Li, Hai; Liu, Bei
  • Industrial & Engineering Chemistry Research, Vol. 57, Issue 37
  • DOI: 10.1021/acs.iecr.8b02170

Sorbents for the Capture of CO2 and Other Acid Gases: A Review
journal, June 2021

  • Halliday, Cameron; Hatton, T. Alan
  • Industrial & Engineering Chemistry Research, Vol. 60, Issue 26
  • DOI: 10.1021/acs.iecr.1c00597

Aqueous Ethylenediamine for CO2 Capture
journal, July 2010

Exchange-hole dipole moment and the dispersion interaction
journal, April 2005

  • Becke, Axel D.; Johnson, Erin R.
  • The Journal of Chemical Physics, Vol. 122, Issue 15
  • DOI: 10.1063/1.1884601

Acid Gas Stability of Zeolitic Imidazolate Frameworks: Generalized Kinetic and Thermodynamic Characteristics
journal, May 2018

Enhanced hydrophobicity of modified ZIF-71 metal-organic framework for biofuel purification
journal, May 2022

Molecular Sieving Properties of Nanoporous Mixed-Linker ZIF-62: Associated Structural Changes upon Gas Adsorption Application
journal, March 2021

  • Gandara-Loe, Jesus; Bueno-Perez, Rocio; Missyul, Alexander
  • ACS Applied Nano Materials, Vol. 4, Issue 4
  • DOI: 10.1021/acsanm.1c00010

Anisotropic Gas Separation in Oriented ZIF‐95 Membranes Prepared by Vapor‐Assisted In‐Plane Epitaxial Growth
journal, September 2020

  • Ma, Xixi; Wan, Zheng; Li, Yanhong
  • Angewandte Chemie International Edition, Vol. 59, Issue 47
  • DOI: 10.1002/anie.202008260

Mechanisms of CO 2 Capture into Monoethanolamine Solution with Different CO 2 Loading during the Absorption/Desorption Processes
journal, August 2015

  • Lv, Bihong; Guo, Bingsong; Zhou, Zuoming
  • Environmental Science & Technology, Vol. 49, Issue 17
  • DOI: 10.1021/acs.est.5b02356

Recent advances on ZIF-8 composites for adsorption and photocatalytic wastewater pollutant removal: Fabrication, applications and perspective
journal, August 2021

A hybrid absorption–adsorption method to efficiently capture carbon
journal, October 2014

  • Liu, Huang; Liu, Bei; Lin, Li-Chiang
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms6147

Recovery of Acid-Gas-Degraded Zeolitic Imidazolate Frameworks by Solvent-Assisted Crystal Redemption (SACRed)
journal, September 2017

  • Jayachandrababu, Krishna C.; Bhattacharyya, Souryadeep; Chiang, Yadong
  • ACS Applied Materials & Interfaces, Vol. 9, Issue 40
  • DOI: 10.1021/acsami.7b11686

Porous Liquids: The Next Frontier
journal, December 2020

CO2 capture using ZIF-8/water-glycol-2-methylimidazole slurry with high capacity and low desorption heat
journal, June 2018

Exceptional chemical and thermal stability of zeolitic imidazolate frameworks
journal, June 2006

  • Park, K. S.; Ni, Z.; Cote, A. P.
  • Proceedings of the National Academy of Sciences, Vol. 103, Issue 27, p. 10186-10191
  • DOI: 10.1073/pnas.0602439103

A post-Hartree-Fock model of intermolecular interactions: Inclusion of higher-order corrections
journal, May 2006

  • Johnson, Erin R.; Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 124, Issue 17
  • DOI: 10.1063/1.2190220

Ionic Liquids: Potential Materials for Carbon Dioxide Capture and Utilization
journal, March 2019

Butanol Separation from Humid CO 2 -Containing Multicomponent Vapor Mixtures by Zeolitic Imidazolate Frameworks
journal, September 2017

  • Bhattacharyya, Souryadeep; Jayachandrababu, Krishna C.; Chiang, Yadong
  • ACS Sustainable Chemistry & Engineering, Vol. 5, Issue 10
  • DOI: 10.1021/acssuschemeng.7b02604

Shining Light on Porous Liquids: From Fundamentals to Syntheses, Applications and Future Challenges
journal, September 2021

  • Wang, Dechao; Xin, Yangyang; Yao, Dongdong
  • Advanced Functional Materials, Vol. 32, Issue 1
  • DOI: 10.1002/adfm.202104162

Zeolitic imidazolate framework-8 (ZIF-8) as robust catalyst for oxygen reduction reaction in microbial fuel cells
journal, May 2019

Direct Capture of CO2 from Ambient Air
journal, August 2016

  • Sanz-Pérez, Eloy S.; Murdock, Christopher R.; Didas, Stephanie A.
  • Chemical Reviews, Vol. 116, Issue 19, p. 11840-11876
  • DOI: 10.1021/acs.chemrev.6b00173

Utilization of zeolites as CO2 capturing agents: Advances and future perspectives
journal, October 2020

A review of the features and applications of ZIF-8 and its derivatives for separating CO2 and isomers of C3- and C4- hydrocarbons
journal, December 2021

  • Bergaoui, Manel; Khalfaoui, Mohamed; Awadallah-F, Ahmed
  • Journal of Natural Gas Science and Engineering, Vol. 96
  • DOI: 10.1016/j.jngse.2021.104289

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
  • DOI: 10.1063/1.464913

Interactions of SO 2 -Containing Acid Gases with ZIF-8: Structural Changes and Mechanistic Investigations
journal, November 2016

  • Bhattacharyya, Souryadeep; Pang, Simon H.; Dutzer, Michael R.
  • The Journal of Physical Chemistry C, Vol. 120, Issue 48
  • DOI: 10.1021/acs.jpcc.6b09197

FTIR investigation of the interfacial properties and mechanisms of CO2 sorption in porous ionic liquids
journal, December 2021

  • Schott, Jennifer A.; Do-Thanh, Chi-Linh; Shan, Weida
  • Green Chemical Engineering, Vol. 2, Issue 4
  • DOI: 10.1016/j.gce.2021.09.003

Polyethylenimine-Modified Zeolite 13X for CO2 Capture: Adsorption and Kinetic Studies
journal, September 2019

  • Karka, Swetha; Kodukula, Sudarshan; Nandury, Satyanarayana V.
  • ACS Omega, Vol. 4, Issue 15
  • DOI: 10.1021/acsomega.9b02047

MOFs in carbon capture-past, present and future
journal, December 2020

Irreversible Change of the Pore Structure of ZIF-8 in Carbon Dioxide Capture with Water Coexistence
journal, June 2016

  • Liu, Huang; Guo, Ping; Regueira, Teresa
  • The Journal of Physical Chemistry C, Vol. 120, Issue 24
  • DOI: 10.1021/acs.jpcc.6b03772

Microporous water with high gas solubilities
journal, August 2022

On the nanogate-opening pressures of copper-doped zeolitic imidazolate framework ZIF-8 for the adsorption of propane, propylene, isobutane, and n-butane
journal, December 2018

  • Awadallah-F, Ahmed; Hillman, Febrian; Al-Muhtaseb, Shaheen A.
  • Journal of Materials Science, Vol. 54, Issue 7
  • DOI: 10.1007/s10853-018-03249-y

Stability of Zeolitic Imidazolate Frameworks in NO 2
journal, January 2019

  • Bhattacharyya, Souryadeep; Han, Rebecca; Joshi, Jayraj N.
  • The Journal of Physical Chemistry C, Vol. 123, Issue 4
  • DOI: 10.1021/acs.jpcc.8b11377

The experimental and theory research on the sorption kinetic of CH4 and C2H4 in ZIF-8/water-glycol slurry
journal, January 2022

High-Throughput Synthesis of Zeolitic Imidazolate Frameworks and Application to CO2 Capture
journal, February 2008

Porous Liquids: Computational Design for Targeted Gas Adsorption
journal, April 2022

  • Rimsza, Jessica M.; Nenoff, Tina M.
  • ACS Applied Materials & Interfaces, Vol. 14, Issue 16
  • DOI: 10.1021/acsami.2c03108

A polyether amine modified metal organic framework enhanced the CO 2 adsorption capacity of room temperature porous liquids
journal, January 2019

  • Zhao, Xuemei; Yuan, Yihui; Li, Peipei
  • Chemical Communications, Vol. 55, Issue 87
  • DOI: 10.1039/c9cc07243h

Large-scale synthesis of ZIF-67 and highly efficient carbon capture using a ZIF-67/glycol-2-methylimidazole slurry
journal, December 2015

Experimental study on the structural stability of zeolite imidazolate framework-8 in the alkaline solution
journal, February 2021

  • Huang, Zixuan; Li, Hai; Liu, Bei
  • AIP Advances, Vol. 11, Issue 2
  • DOI: 10.1063/5.0035639

Quantitative Correlations for the Durability of Zeolitic Imidazolate Frameworks in Humid SO 2
journal, December 2019

  • Bhattacharyya, Souryadeep; Sholl, David S.; Nair, Sankar
  • Industrial & Engineering Chemistry Research, Vol. 59, Issue 1
  • DOI: 10.1021/acs.iecr.9b05787

Porous Liquid: A Stable ZIF-8 Colloid in Ionic Liquid with Permanent Porosity
journal, March 2018

Ab initio molecular simulations with numeric atom-centered orbitals
journal, November 2009

  • Blum, Volker; Gehrke, Ralf; Hanke, Felix
  • Computer Physics Communications, Vol. 180, Issue 11
  • DOI: 10.1016/j.cpc.2009.06.022

Construction of hierarchically porous metal–organic frameworks through linker labilization
journal, May 2017

  • Yuan, Shuai; Zou, Lanfang; Qin, Jun-Sheng
  • Nature Communications, Vol. 8, Issue 1
  • DOI: 10.1038/ncomms15356

A Carbon-13 NMR Study of Carbon Dioxide Absorption and Desorption with Aqueous Amine Solutions
journal, February 2009

Capture of Carbon Dioxide from Air and Flue Gas in the Alkylamine-Appended Metal–Organic Framework mmen-Mg2(dobpdc)
journal, April 2012

  • McDonald, Thomas M.; Lee, Woo Ram; Mason, Jarad A.
  • Journal of the American Chemical Society, Vol. 134, Issue 16, p. 7056-7065
  • DOI: 10.1021/ja300034j

ZIF-8 Metal Organic Framework for the Conversion of Glucose to Fructose and 5-Hydroxymethyl Furfural
journal, September 2019

  • Oozeerally, Ryan; Ramkhelawan, Shivendra D. K.; Burnett, David L.
  • Catalysts, Vol. 9, Issue 10
  • DOI: 10.3390/catal9100812

Amine-Based Ionic Liquid for CO2 Capture and Electrochemical or Thermal Regeneration
journal, May 2020

Porous liquids – Future for CO2 capture and separation?
journal, January 2021

A post-Hartree–Fock model of intermolecular interactions
journal, July 2005

  • Johnson, Erin R.; Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 123, Issue 2
  • DOI: 10.1063/1.1949201

Facet-Specific Stability of ZIF-8 in the Presence of Acid Gases Dissolved in Aqueous Solutions
journal, September 2016

Transforming Porous Organic Cages into Porous Ionic Liquids via a Supramolecular Complexation Strategy
journal, February 2020

  • Jie, Kecheng; Onishi, Nicole; Schott, Jennifer A.
  • Angewandte Chemie International Edition, Vol. 59, Issue 6
  • DOI: 10.1002/anie.201912068

New Class of Type III Porous Liquids: A Promising Platform for Rational Adjustment of Gas Sorption Behavior
journal, December 2017

  • Shan, Weida; Fulvio, Pasquale F.; Kong, Liyun
  • ACS Applied Materials & Interfaces, Vol. 10, Issue 1
  • DOI: 10.1021/acsami.7b15873

Current status and future development of solvent-based carbon capture
journal, February 2017

  • Oko, Eni; Wang, Meihong; Joel, Atuman S.
  • International Journal of Coal Science & Technology, Vol. 4, Issue 1
  • DOI: 10.1007/s40789-017-0159-0
    Sort by:
    [ × clear filter / sort ]

    Similar Records in DOE PAGES and OSTI.GOV collections: