skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Establishing upper bounds on CO 2 swing capacity in sub-ambient pressure swing adsorption via molecular simulation of metal–organic frameworks

Abstract

Nanoporous materials are identified with CO 2swing capacities up to 40 mol kg −1using a pressure swing from 0.1 bar to 2.0 bar at subambient conditions.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. School of Chemical & Biomolecular Engineering; Georgia Institute of Technology; Atlanta; USA
Publication Date:
Research Org.:
Georgia Inst. of Technology, Atlanta, GA (United States)
Sponsoring Org.:
USDOE Office of Fossil Energy (FE)
OSTI Identifier:
1535257
DOE Contract Number:  
FE0026433
Resource Type:
Journal Article
Journal Name:
Journal of Materials Chemistry. A
Additional Journal Information:
Journal Volume: 5; Journal Issue: 24; Journal ID: ISSN 2050-7488
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
Chemistry; Energy & Fuels; Materials Science

Citation Formats

Park, Jongwoo, Lively, Ryan P., and Sholl, David S. Establishing upper bounds on CO 2 swing capacity in sub-ambient pressure swing adsorption via molecular simulation of metal–organic frameworks. United States: N. p., 2017. Web. doi:10.1039/c7ta02916k.
Park, Jongwoo, Lively, Ryan P., & Sholl, David S. Establishing upper bounds on CO 2 swing capacity in sub-ambient pressure swing adsorption via molecular simulation of metal–organic frameworks. United States. doi:10.1039/c7ta02916k.
Park, Jongwoo, Lively, Ryan P., and Sholl, David S. Sun . "Establishing upper bounds on CO 2 swing capacity in sub-ambient pressure swing adsorption via molecular simulation of metal–organic frameworks". United States. doi:10.1039/c7ta02916k.
@article{osti_1535257,
title = {Establishing upper bounds on CO 2 swing capacity in sub-ambient pressure swing adsorption via molecular simulation of metal–organic frameworks},
author = {Park, Jongwoo and Lively, Ryan P. and Sholl, David S.},
abstractNote = {Nanoporous materials are identified with CO2swing capacities up to 40 mol kg−1using a pressure swing from 0.1 bar to 2.0 bar at subambient conditions.},
doi = {10.1039/c7ta02916k},
journal = {Journal of Materials Chemistry. A},
issn = {2050-7488},
number = 24,
volume = 5,
place = {United States},
year = {2017},
month = {1}
}

Works referenced in this record:

Seven chemical separations to change the world
journal, April 2016

  • Sholl, David S.; Lively, Ryan P.
  • Nature, Vol. 532, Issue 7600
  • DOI: 10.1038/532435a

Adsorbent Materials for Carbon Dioxide Capture from Large Anthropogenic Point Sources
journal, September 2009

  • Choi, Sunho; Drese, Jeffrey H.; Jones, Christopher W.
  • ChemSusChem, Vol. 2, Issue 9, p. 796-854
  • DOI: 10.1002/cssc.200900036

Crystallized Frameworks with Giant Pores:  Are There Limits to the Possible?
journal, April 2005

  • Férey, Gérard; Mellot-Draznieks, Caroline; Serre, Christian
  • Accounts of Chemical Research, Vol. 38, Issue 4
  • DOI: 10.1021/ar040163i

Metal-Organic Frameworks: A Rapidly Growing Class of Versatile Nanoporous Materials
journal, October 2010

  • Meek, Scott T.; Greathouse, Jeffery A.; Allendorf, Mark D.
  • Advanced Materials, Vol. 23, Issue 2
  • DOI: 10.1002/adma.201002854

Can Metal-Organic Framework Materials Play a Useful Role in Large-Scale Carbon Dioxide Separations?
journal, August 2010

  • Keskin, Seda; van Heest, Timothy M.; Sholl, David S.
  • ChemSusChem, Vol. 3, Issue 8
  • DOI: 10.1002/cssc.201000114

Development and Evaluation of Porous Materials for Carbon Dioxide Separation and Capture
journal, October 2011

  • Bae, Youn-Sang; Snurr, Randall Q.
  • Angewandte Chemie International Edition, Vol. 50, Issue 49
  • DOI: 10.1002/anie.201101891

Adsorbents for the post-combustion capture of CO2 using rapid temperature swing or vacuum swing adsorption
journal, April 2013


Identification of High-CO 2 -Capacity Cationic Zeolites by Accurate Computational Screening
journal, May 2016


Characterisation of porous hydrogen storage materials: carbons, zeolites, MOFs and PIMs
journal, January 2011

  • Tedds, Steven; Walton, Allan; Broom, Darren P.
  • Faraday Discussions, Vol. 151
  • DOI: 10.1039/c0fd00022a

CO2 capture by sub-ambient membrane operation
journal, January 2013


CO2 Capture by Cold Membrane Operation
journal, January 2014


Sub-ambient temperature flue gas carbon dioxide capture via Matrimid® hollow fiber membranes
journal, September 2014


Understanding Inflections and Steps in Carbon Dioxide Adsorption Isotherms in Metal-Organic Frameworks
journal, January 2008

  • Walton, Krista S.; Millward, Andrew R.; Dubbeldam, David
  • Journal of the American Chemical Society, Vol. 130, Issue 2, p. 406-407
  • DOI: 10.1021/ja076595g

Computation-Ready, Experimental Metal–Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals
journal, October 2014

  • Chung, Yongchul G.; Camp, Jeffrey; Haranczyk, Maciej
  • Chemistry of Materials, Vol. 26, Issue 21
  • DOI: 10.1021/cm502594j

Large-Scale Refinement of Metal−Organic Framework Structures Using Density Functional Theory
journal, November 2016


A Comprehensive Set of High-Quality Point Charges for Simulations of Metal–Organic Frameworks
journal, January 2016


Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials
journal, July 2010

  • Manz, Thomas A.; Sholl, David S.
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 8
  • DOI: 10.1021/ct100125x

Accurate Treatment of Electrostatics during Molecular Adsorption in Nanoporous Crystals without Assigning Point Charges to Framework Atoms
journal, February 2011

  • Watanabe, Taku; Manz, Thomas A.; Sholl, David S.
  • The Journal of Physical Chemistry C, Vol. 115, Issue 11
  • DOI: 10.1021/jp201075u

High-throughput computational screening of nanoporous adsorbents for CO 2 capture from natural gas
journal, January 2016

  • Braun, Efrem; Zurhelle, Alexander F.; Thijssen, Wouter
  • Molecular Systems Design & Engineering, Vol. 1, Issue 2
  • DOI: 10.1039/C6ME00043F

Revealing the Structure–Property Relationships of Metal–Organic Frameworks for CO 2 Capture from Flue Gas
journal, August 2012

  • Wu, Dong; Yang, Qingyuan; Zhong, Chongli
  • Langmuir, Vol. 28, Issue 33
  • DOI: 10.1021/la302223m

A New Zirconium Inorganic Building Brick Forming Metal Organic Frameworks with Exceptional Stability
journal, October 2008

  • Cavka, Jasmina Hafizovic; Jakobsen, Søren; Olsbye, Unni
  • Journal of the American Chemical Society, Vol. 130, Issue 42, p. 13850-13851
  • DOI: 10.1021/ja8057953

Hybrid porous solids past, present, future
journal, January 2008

  • Férey, Gérard
  • Chem. Soc. Rev., Vol. 37, Issue 1, p. 191-214
  • DOI: 10.1039/B618320B

Progress, Opportunities, and Challenges for Applying Atomically Detailed Modeling to Molecular Adsorption and Transport in Metal−Organic Framework Materials
journal, March 2009

  • Keskin, Seda; Liu, Jinchen; Rankin, Rees B.
  • Industrial & Engineering Chemistry Research, Vol. 48, Issue 5
  • DOI: 10.1021/ie800666s

Computational characterization and prediction of metal–organic framework properties
journal, January 2016


Carbon dioxide capture-related gas adsorption and separation in metal-organic frameworks
journal, August 2011

  • Li, Jian-Rong; Ma, Yuguang; McCarthy, M. Colin
  • Coordination Chemistry Reviews, Vol. 255, Issue 15-16
  • DOI: 10.1016/j.ccr.2011.02.012

Benchmarking density functional theory predictions of framework structures and properties in a chemically diverse test set of metal–organic frameworks
journal, January 2015

  • Nazarian, Dalar; Ganesh, P.; Sholl, David S.
  • Journal of Materials Chemistry A, Vol. 3, Issue 44
  • DOI: 10.1039/C5TA03864B

Calculating Geometric Surface Areas as a Characterization Tool for Metal−Organic Frameworks
journal, October 2007

  • Düren, Tina; Millange, Franck; Férey, Gérard
  • The Journal of Physical Chemistry C, Vol. 111, Issue 42
  • DOI: 10.1021/jp074723h

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials
journal, February 2015


Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials
journal, February 2012


High accuracy geometric analysis of crystalline porous materials
journal, January 2013

  • Pinheiro, Marielle; Martin, Richard L.; Rycroft, Chris H.
  • CrystEngComm, Vol. 15, Issue 37
  • DOI: 10.1039/c3ce41057a

Evaluation of the BET Method for Determining Surface Areas of MOFs and Zeolites that Contain Ultra-Micropores
journal, April 2010

  • Bae, Youn-Sang; Yazaydın, A. Özgür; Snurr, Randall Q.
  • Langmuir, Vol. 26, Issue 8
  • DOI: 10.1021/la100449z

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
journal, December 1992

  • Rappe, A. K.; Casewit, C. J.; Colwell, K. S.
  • Journal of the American Chemical Society, Vol. 114, Issue 25, p. 10024-10035
  • DOI: 10.1021/ja00051a040

DREIDING: a generic force field for molecular simulations
journal, December 1990

  • Mayo, Stephen L.; Olafson, Barry D.; Goddard, William A.
  • The Journal of Physical Chemistry, Vol. 94, Issue 26, p. 8897-8909
  • DOI: 10.1021/j100389a010

Extension of the Universal Force Field to Metal–Organic Frameworks
journal, January 2014

  • Addicoat, Matthew A.; Vankova, Nina; Akter, Ismot Farjana
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 2
  • DOI: 10.1021/ct400952t

On the Henry constant and isosteric heat at zero loading in gas phase adsorption
journal, August 2008

  • Do, D. D.; Nicholson, D.; Do, H. D.
  • Journal of Colloid and Interface Science, Vol. 324, Issue 1-2
  • DOI: 10.1016/j.jcis.2008.05.028

In silico screening of 4764 computation-ready, experimental metal–organic frameworks for CO 2 separation
journal, January 2016

  • Qiao, Zhiwei; Zhang, Kang; Jiang, Jianwen
  • Journal of Materials Chemistry A, Vol. 4, Issue 6
  • DOI: 10.1039/C5TA08984K

Adsorption of CH4 and CO2 on Zr-metal organic frameworks
journal, January 2012

  • Abid, Hussein Rasool; Pham, Gia Hung; Ang, Ha-Ming
  • Journal of Colloid and Interface Science, Vol. 366, Issue 1
  • DOI: 10.1016/j.jcis.2011.09.060

Rational Tuning of Water Vapor and CO 2 Adsorption in Highly Stable Zr-Based MOFs
journal, October 2012

  • Jasuja, Himanshu; Zang, Ji; Sholl, David S.
  • The Journal of Physical Chemistry C, Vol. 116, Issue 44
  • DOI: 10.1021/jp308657x

Tuning the Adsorption Properties of UiO-66 via Ligand Functionalization
journal, October 2012

  • Cmarik, Gregory E.; Kim, Min; Cohen, Seth M.
  • Langmuir, Vol. 28, Issue 44
  • DOI: 10.1021/la3035352

Computational exploration of a Zr-carboxylate based metal–organic framework as a membrane material for CO 2 capture
journal, January 2014

  • Wu, Dong; Maurin, Guillaume; Yang, Qingyuan
  • J. Mater. Chem. A, Vol. 2, Issue 6
  • DOI: 10.1039/C3TA13651E

Functionalizing porous zirconium terephthalate UiO-66(Zr) for natural gas upgrading: a computational exploration
journal, January 2011

  • Yang, Qingyuan; Wiersum, Andrew D.; Llewellyn, Philip L.
  • Chemical Communications, Vol. 47, Issue 34
  • DOI: 10.1039/c1cc13543k

An Evaluation of UiO-66 for Gas-Based Applications
journal, September 2011

  • Wiersum, Andrew D.; Soubeyrand-Lenoir, Estelle; Yang, Qingyuan
  • Chemistry - An Asian Journal, Vol. 6, Issue 12
  • DOI: 10.1002/asia.201100201

Optimum Conditions for Adsorptive Storage
journal, February 2006

  • Bhatia, Suresh K.; Myers, Alan L.
  • Langmuir, Vol. 22, Issue 4
  • DOI: 10.1021/la0523816

Optimal isosteric heat of adsorption for hydrogen storage and delivery using metal–organic frameworks
journal, July 2010


Optimizing nanoporous materials for gas storage
journal, January 2014

  • Simon, Cory M.; Kim, Jihan; Lin, Li-Chiang
  • Physical Chemistry Chemical Physics, Vol. 16, Issue 12
  • DOI: 10.1039/c3cp55039g

In silico screening of carbon-capture materials
journal, May 2012

  • Lin, Li-Chiang; Berger, Adam H.; Martin, Richard L.
  • Nature Materials, Vol. 11, Issue 7
  • DOI: 10.1038/nmat3336

Rapid and Accurate Machine Learning Recognition of High Performing Metal Organic Frameworks for CO 2 Capture
journal, August 2014

  • Fernandez, Michael; Boyd, Peter G.; Daff, Thomas D.
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 17
  • DOI: 10.1021/jz501331m

Carbon Dioxide Capture: Prospects for New Materials
journal, July 2010

  • D'Alessandro, Deanna M.; Smit, Berend; Long, Jeffrey R.
  • Angewandte Chemie International Edition, Vol. 49, Issue 35, p. 6058-6082
  • DOI: 10.1002/anie.201000431

High-throughput computational screening of metal–organic frameworks
journal, January 2014

  • Colón, Yamil J.; Snurr, Randall Q.
  • Chem. Soc. Rev., Vol. 43, Issue 16
  • DOI: 10.1039/C4CS00070F

Screening of Metal−Organic Frameworks for Carbon Dioxide Capture from Flue Gas Using a Combined Experimental and Modeling Approach
journal, December 2009

  • Yazaydın, A. Özgür; Snurr, Randall Q.; Park, Tae-Hong
  • Journal of the American Chemical Society, Vol. 131, Issue 51
  • DOI: 10.1021/ja9057234

A computational study of CO2, N2, and CH4 adsorption in zeolites
journal, September 2007


Storage and Separation of Carbon Dioxide and Methane in Hydrated Covalent Organic Frameworks
journal, October 2016

  • Vicent-Luna, J. M.; Luna-Triguero, A.; Calero, S.
  • The Journal of Physical Chemistry C, Vol. 120, Issue 41
  • DOI: 10.1021/acs.jpcc.6b05233

Carbon capture in metal–organic frameworks—a comparative study
journal, January 2011

  • Simmons, Jason M.; Wu, Hui; Zhou, Wei
  • Energy & Environmental Science, Vol. 4, Issue 6
  • DOI: 10.1039/c0ee00700e

Reducing the Cost of CO 2 Capture from Flue Gases Using Membrane Technology
journal, March 2008

  • Ho, Minh T.; Allinson, Guy W.; Wiley, Dianne E.
  • Industrial & Engineering Chemistry Research, Vol. 47, Issue 5
  • DOI: 10.1021/ie070541y

Metal−Organic Frameworks with Exceptionally High Capacity for Storage of Carbon Dioxide at Room Temperature
journal, December 2005

  • Millward, Andrew R.; Yaghi, Omar M.
  • Journal of the American Chemical Society, Vol. 127, Issue 51, p. 17998-17999
  • DOI: 10.1021/ja0570032

Cooperative insertion of CO2 in diamine-appended metal-organic frameworks
journal, March 2015

  • McDonald, Thomas M.; Mason, Jarad A.; Kong, Xueqian
  • Nature, Vol. 519, Issue 7543
  • DOI: 10.1038/nature14327

Temperature-dependent supramolecular stereoisomerism in porous copper coordination networks based on a designed carboxylate ligand
journal, January 2005

  • Sun, Daofeng; Ke, Yanxiong; Mattox, Tracy M.
  • Chemical Communications, Issue 43
  • DOI: 10.1039/b505664k

High-Throughput Screening to Investigate the Relationship between the Selectivity and Working Capacity of Porous Materials for Propylene/Propane Adsorptive Separation
journal, October 2016

  • Yeo, Byung Chul; Kim, Donghun; Kim, Hyungjun
  • The Journal of Physical Chemistry C, Vol. 120, Issue 42
  • DOI: 10.1021/acs.jpcc.6b08177

Tuning the Adsorption Properties of Zeolites as Adsorbents for CO 2 Separation: Best Compromise between the Working Capacity and Selectivity
journal, May 2014

  • García, Edder J.; Pérez-Pellitero, Javier; Pirngruber, Gerhard D.
  • Industrial & Engineering Chemistry Research, Vol. 53, Issue 23
  • DOI: 10.1021/ie500207s

Sketching a Portrait of the Optimal Adsorbent for CO 2 Separation by Pressure Swing Adsorption
journal, April 2017

  • García, Edder J.; Pérez-Pellitero, Javier; Pirngruber, Gerhard D.
  • Industrial & Engineering Chemistry Research, Vol. 56, Issue 16
  • DOI: 10.1021/acs.iecr.6b04877