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Title: Computational screening of metal–organic frameworks for biogas purification

Abstract

A hierarchical screening process is used to find a potentially top-performing metal–organic framework for biogas purification.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]
  1. Department of Chemistry and Chemical Theory Center, University of Minnesota, Minneapolis, USA
  2. Department of Chemistry and Chemical Theory Center, University of Minnesota, Minneapolis, USA, Department of Chemical Engineering and Materials Science
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1570483
Grant/Contract Number:  
FG02-17ER16362
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Molecular Systems Design & Engineering
Additional Journal Information:
Journal Name: Molecular Systems Design & Engineering Journal Volume: 4 Journal Issue: 6; Journal ID: ISSN 2058-9689
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Demir, Hakan, Cramer, Christopher J., and Siepmann, J. Ilja. Computational screening of metal–organic frameworks for biogas purification. United Kingdom: N. p., 2019. Web. doi:10.1039/C9ME00095J.
Demir, Hakan, Cramer, Christopher J., & Siepmann, J. Ilja. Computational screening of metal–organic frameworks for biogas purification. United Kingdom. doi:10.1039/C9ME00095J.
Demir, Hakan, Cramer, Christopher J., and Siepmann, J. Ilja. Mon . "Computational screening of metal–organic frameworks for biogas purification". United Kingdom. doi:10.1039/C9ME00095J.
@article{osti_1570483,
title = {Computational screening of metal–organic frameworks for biogas purification},
author = {Demir, Hakan and Cramer, Christopher J. and Siepmann, J. Ilja},
abstractNote = {A hierarchical screening process is used to find a potentially top-performing metal–organic framework for biogas purification.},
doi = {10.1039/C9ME00095J},
journal = {Molecular Systems Design & Engineering},
number = 6,
volume = 4,
place = {United Kingdom},
year = {2019},
month = {12}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1039/C9ME00095J

Citation Metrics:
Cited by: 1 work
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Works referenced in this record:

Rapid Guest Exchange and Ultra-Low Surface Tension Solvents Optimize Metal-Organic Framework Activation
journal, October 2017

  • Ma, Jialiu; Kalenak, Andre P.; Wong-Foy, Antek G.
  • Angewandte Chemie International Edition, Vol. 56, Issue 46
  • DOI: 10.1002/anie.201709187

A homochiral metal–organic porous material for enantioselective separation and catalysis
journal, April 2000

  • Seo, Jung Soo; Whang, Dongmok; Lee, Hyoyoung
  • Nature, Vol. 404, Issue 6781, p. 982-986
  • DOI: 10.1038/35010088

Metal Organic Framework Adsorbent for Biogas Upgrading
journal, August 2008

  • Cavenati, Simone; Grande, Carlos A.; Rodrigues, Alírio E.
  • Industrial & Engineering Chemistry Research, Vol. 47, Issue 16
  • DOI: 10.1021/ie8005269

Analysis of High and Selective Uptake of CO 2 in an Oxamide-Containing {Cu 2 (OOCR) 4 }-Based Metal-Organic Framework
journal, May 2014

  • Alsmail, Nada H.; Suyetin, Mikhail; Yan, Yong
  • Chemistry - A European Journal, Vol. 20, Issue 24
  • DOI: 10.1002/chem.201304005

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Removal of Carbon Dioxide from Natural Gas by Vacuum Pressure Swing Adsorption
journal, November 2006

  • Cavenati, Simone; Grande, Carlos A.; Rodrigues, Alírio E.
  • Energy & Fuels, Vol. 20, Issue 6
  • DOI: 10.1021/ef060119e

Thermodynamics of mixed-gas adsorption
journal, January 1965


Projector augmented-wave method
journal, December 1994


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

Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology
journal, January 2016

  • Manz, Thomas A.; Limas, Nidia Gabaldon
  • RSC Advances, Vol. 6, Issue 53
  • DOI: 10.1039/C6RA04656H

Development of the trappe force field for ammonia
journal, January 2010

  • Zhang, Ling; Siepmann, J. Ilja
  • Collection of Czechoslovak Chemical Communications, Vol. 75, Issue 5
  • DOI: 10.1135/cccc2009540

The Cambridge Structural Database
journal, April 2016

  • Groom, Colin R.; Bruno, Ian J.; Lightfoot, Matthew P.
  • Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 72, Issue 2, p. 171-179
  • DOI: 10.1107/S2052520616003954

Metal−Organic Frameworks with Functional Pores for Recognition of Small Molecules
journal, August 2010

  • Chen, Banglin; Xiang, Shengchang; Qian, Guodong
  • Accounts of Chemical Research, Vol. 43, Issue 8
  • DOI: 10.1021/ar100023y

Design of a Metal–Organic Framework with Enhanced Back Bonding for Separation of N 2 and CH 4
journal, December 2013

  • Lee, Kyuho; Isley, William C.; Dzubak, Allison L.
  • Journal of the American Chemical Society, Vol. 136, Issue 2
  • DOI: 10.1021/ja4102979

First principles Monte Carlo simulations of unary and binary adsorption: CO 2 , N 2 , and H 2 O in Mg-MOF-74
journal, January 2018

  • Fetisov, Evgenii O.; Shah, Mansi S.; Long, Jeffrey R.
  • Chemical Communications, Vol. 54, Issue 77
  • DOI: 10.1039/C8CC06178E

Ab initio carbon capture in open-site metal–organic frameworks
journal, August 2012

  • Dzubak, Allison L.; Lin, Li-Chiang; Kim, Jihan
  • Nature Chemistry, Vol. 4, Issue 10
  • DOI: 10.1038/nchem.1432

Structure–property relationships of porous materials for carbon dioxide separation and capture
journal, January 2012

  • Wilmer, Christopher E.; Farha, Omar K.; Bae, Youn-Sang
  • Energy & Environmental Science, Vol. 5, Issue 12, p. 9849-9856
  • DOI: 10.1039/c2ee23201d

How Reproducible Are Isotherm Measurements in Metal–Organic Frameworks?
journal, November 2017


Pore size analysis of >250 000 hypothetical zeolites
journal, January 2011

  • Haldoupis, Emmanuel; Nair, Sankar; Sholl, David S.
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 11
  • DOI: 10.1039/c0cp02766a

Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo/Molecular Dynamics Schemes
journal, January 2019

  • Rogge, Sven M. J.; Goeminne, Ruben; Demuynck, Ruben
  • Advanced Theory and Simulations, Vol. 2, Issue 4
  • DOI: 10.1002/adts.201800177

Dynamic desorption of CO2 and CH4 from amino-MIL-53(Al) adsorbent
journal, August 2013


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

Deep neural network learning of complex binary sorption equilibria from molecular simulation data
journal, January 2019

  • Sun, Yangzesheng; DeJaco, Robert F.; Siepmann, J. Ilja
  • Chemical Science, Vol. 10, Issue 16
  • DOI: 10.1039/C8SC05340E

Gas Adsorption and Separation by the Al-Based Metal–Organic Framework MIL-160
journal, November 2017

  • Damasceno Borges, Daiane; Normand, Périne; Permiakova, Anastasia
  • The Journal of Physical Chemistry C, Vol. 121, Issue 48
  • DOI: 10.1021/acs.jpcc.7b08856

Adsorption Equilibrium of Methane, Carbon Dioxide, and Nitrogen on Zeolite 13X at High Pressures
journal, July 2004

  • Cavenati, Simone; Grande, Carlos A.; Rodrigues, Alírio E.
  • Journal of Chemical & Engineering Data, Vol. 49, Issue 4
  • DOI: 10.1021/je0498917

Hydrogen storage in metal–organic frameworks
journal, January 2009

  • Murray, Leslie J.; Dincă, Mircea; Long, Jeffrey R.
  • Chemical Society Reviews, Vol. 38, Issue 5, p. 1294-1314
  • DOI: 10.1039/b802256a

Recent developments in first-principles force fields for molecules in nanoporous materials
journal, January 2014

  • Fang, Hanjun; Demir, Hakan; Kamakoti, Preeti
  • J. Mater. Chem. A, Vol. 2, Issue 2
  • DOI: 10.1039/C3TA13073H

Effect of Framework Flexibility on C 8 Aromatic Adsorption at High Loadings in Metal–Organic Frameworks
journal, December 2015


High-throughput computational screening of 137953 metal–organic frameworks for membrane separation of a CO 2 /N 2 /CH 4 mixture
journal, January 2016

  • Qiao, Zhiwei; Peng, Chunwang; Zhou, Jian
  • Journal of Materials Chemistry A, Vol. 4, Issue 41
  • DOI: 10.1039/C6TA06262H

Separation of CO 2 from CH 4 Using Mixed-Ligand Metal−Organic Frameworks
journal, August 2008

  • Bae, Youn-Sang; Mulfort, Karen L.; Frost, Houston
  • Langmuir, Vol. 24, Issue 16
  • DOI: 10.1021/la800555x

Potential applications of metal-organic frameworks
journal, December 2009

  • Kuppler, Ryan J.; Timmons, Daren J.; Fang, Qian-Rong
  • Coordination Chemistry Reviews, Vol. 253, Issue 23-24
  • DOI: 10.1016/j.ccr.2009.05.019

Accurate Characterization of the Pore Volume in Microporous Crystalline Materials
journal, July 2017


An Extended Charge Equilibration Method
journal, August 2012

  • Wilmer, Christopher E.; Kim, Ki Chul; Snurr, Randall Q.
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 17
  • DOI: 10.1021/jz3008485

Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials
journal, January 2016

  • Limas, Nidia Gabaldon; Manz, Thomas A.
  • RSC Advances, Vol. 6, Issue 51
  • DOI: 10.1039/C6RA05507A

Experiments and simulations on separating a CO2/CH4 mixture using K-KFI at low and high pressures
journal, January 2014


Isoreticular rare earth fcu -MOFs for the selective removal of H 2 S from CO 2 containing gases
journal, September 2017

  • Bhatt, Prashant M.; Belmabkhout, Youssef; Assen, Ayalew H.
  • Chemical Engineering Journal, Vol. 324
  • DOI: 10.1016/j.cej.2017.05.008

Ammonia Capture in Porous Organic Polymers Densely Functionalized with Brønsted Acid Groups
journal, January 2014

  • Van Humbeck, Jeffrey F.; McDonald, Thomas M.; Jing, Xiaofei
  • Journal of the American Chemical Society, Vol. 136, Issue 6, p. 2432-2440
  • DOI: 10.1021/ja4105478

Computational Study of Adsorption and Separation of CO 2 , CH 4 , and N 2 by an rht -Type Metal–Organic Framework
journal, August 2012

  • Zhang, Zhijuan; Li, Zhong; Li, Jing
  • Langmuir, Vol. 28, Issue 33
  • DOI: 10.1021/la302537d

Ab Initio Derived Force Fields for Predicting CO 2 Adsorption and Accessibility of Metal Sites in the Metal–Organic Frameworks M-MOF-74 (M = Mn, Co, Ni, Cu)
journal, June 2015

  • Haldoupis, Emmanuel; Borycz, Joshua; Shi, Huiliang
  • The Journal of Physical Chemistry C, Vol. 119, Issue 28
  • DOI: 10.1021/acs.jpcc.5b03700

Adsorption of CO 2 , CH 4 , and N 2 on Ordered Mesoporous Carbon: Approach for Greenhouse Gases Capture and Biogas Upgrading
journal, May 2013

  • Yuan, Bin; Wu, Xiaofei; Chen, Yingxi
  • Environmental Science & Technology, Vol. 47, Issue 10
  • DOI: 10.1021/es4000643

Computational Screening of Nanoporous Materials for Hexane and Heptane Isomer Separation
journal, July 2017


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


Biogas upgrading through kinetic separation of carbon dioxide and methane over Rb- and Cs-ZK-5 zeolites
journal, January 2014


Hydrate-based CO2 capture and CH4 purification from simulated biogas with synergic additives based on gas solvent
journal, January 2016


A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

  • Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
  • The Journal of Chemical Physics, Vol. 132, Issue 15
  • DOI: 10.1063/1.3382344

Methane purification by adsorptive processes on MIL-53(Al)
journal, March 2015

  • Ferreira, Alexandre F. P.; Ribeiro, Ana Mafalda; Kulaç, Seda
  • Chemical Engineering Science, Vol. 124
  • DOI: 10.1016/j.ces.2014.06.014

Assembly of a Porous Three-Dimensional Coordination Polymer:  Crystal Structure of {[La 2 (adipate) 3 (H 2 O) 4 ]6H 2 O} n
journal, June 1998

  • Kiritsis, Vangelis; Michaelides, Adonis; Skoulika, Stavroula
  • Inorganic Chemistry, Vol. 37, Issue 13
  • DOI: 10.1021/ic980014u

Effect of the damping function in dispersion corrected density functional theory
journal, March 2011

  • Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars
  • Journal of Computational Chemistry, Vol. 32, Issue 7
  • DOI: 10.1002/jcc.21759

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


Extraction of ethane from natural gas by adsorption on modified ETS-10
journal, April 2011

  • Magnowski, N. B. K.; Avila, A. M.; Lin, C. C. H.
  • Chemical Engineering Science, Vol. 66, Issue 8
  • DOI: 10.1016/j.ces.2011.01.005

DFT-based force field development for noble gas adsorption in metal organic frameworks
journal, January 2015

  • Demir, Hakan; Greathouse, Jeffery A.; Staiger, Chad L.
  • Journal of Materials Chemistry A, Vol. 3, Issue 46
  • DOI: 10.1039/C5TA06201B

Computational Screening of Metal–Organic Frameworks for Membrane-Based CO 2 /N 2 /H 2 O Separations: Best Materials for Flue Gas Separation
journal, March 2018


Comparing the performance of a 13X zeolite and an impregnated activated carbon for H2S removal from biogas to fuel an SOFC: Influence of water
journal, November 2016

  • Sigot, Léa; Fontseré Obis, Marta; Benbelkacem, Hassen
  • International Journal of Hydrogen Energy, Vol. 41, Issue 41
  • DOI: 10.1016/j.ijhydene.2016.08.100

Molecular dynamics simulation of framework flexibility effects on noble gas diffusion in HKUST-1 and ZIF-8
journal, August 2014


Overview on the current trends in biodiesel production
journal, July 2011


Microporous metal-organic framework with potential for carbon dioxide capture at ambient conditions
journal, January 2012

  • Xiang, Shengchang; He, Yabing; Zhang, Zhangjing
  • Nature Communications, Vol. 3, Issue 1
  • DOI: 10.1038/ncomms1956

Fixed-bed adsorption of carbon dioxide/methane mixtures on silicalite pellets
journal, January 2006


Effects of Intrinsic Flexibility on Adsorption Properties of Metal–Organic Frameworks at Dilute and Nondilute Loadings
journal, July 2019

  • Agrawal, Mayank; Sholl, David S.
  • ACS Applied Materials & Interfaces, Vol. 11, Issue 34
  • DOI: 10.1021/acsami.9b10622

A Water-Stable Twofold Interpenetrating Microporous MOF for Selective CO 2 Adsorption and Separation
journal, November 2017


Kinetic Separation of Landfill Gas by a Two-Bed Pressure Swing Adsorption Process Packed with Carbon Molecular Sieve:  Nonisothermal Operation
journal, July 2006

  • Kim, Min-Bae; Bae, Youn-Sang; Choi, Dae-Ki
  • Industrial & Engineering Chemistry Research, Vol. 45, Issue 14
  • DOI: 10.1021/ie0511074

Postsynthetic modification of metal–organic frameworks
journal, January 2009

  • Wang, Zhenqiang; Cohen, Seth M.
  • Chemical Society Reviews, Vol. 38, Issue 5
  • DOI: 10.1039/b802258p

Biogas quality upgrade by simultaneous removal of CO2 and H2S in a packed column reactor
journal, December 2010


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Simultaneous biogas purification and CO2 capture by vacuum swing adsorption using zeolite NaUSY
journal, February 2018


De novo synthesis of a metal–organic framework material featuring ultrahigh surface area and gas storage capacities
journal, September 2010

  • Farha, Omar K.; Özgür Yazaydın, A.; Eryazici, Ibrahim
  • Nature Chemistry, Vol. 2, Issue 11, p. 944-948
  • DOI: 10.1038/nchem.834

Thermodynamic analysis of Xe/Kr selectivity in over 137 000 hypothetical metal–organic frameworks
journal, January 2012

  • Sikora, Benjamin J.; Wilmer, Christopher E.; Greenfield, Michael L.
  • Chemical Science, Vol. 3, Issue 7
  • DOI: 10.1039/c2sc01097f

Pressure Swing Adsorption for Biogas Upgrading. Effect of Recycling Streams in Pressure Swing Adsorption Design
journal, January 2011

  • Santos, Mónica P. S.; Grande, Carlos A.; Rodrigues, Alírio E.
  • Industrial & Engineering Chemistry Research, Vol. 50, Issue 2
  • DOI: 10.1021/ie100757u

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

Metal–Organic Framework Materials as Chemical Sensors
journal, September 2011

  • Kreno, Lauren E.; Leong, Kirsty; Farha, Omar K.
  • Chemical Reviews, Vol. 112, Issue 2, p. 1105-1125
  • DOI: 10.1021/cr200324t

Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen
journal, July 2001

  • Potoff, Jeffrey J.; Siepmann, J. Ilja
  • AIChE Journal, Vol. 47, Issue 7, p. 1676-1682
  • DOI: 10.1002/aic.690470719

CO2 separation and landfill biogas upgrading: A comparison of 4A and 13X zeolite adsorbents
journal, January 2011


Efficient Calculation of Diffusion Limitations in Metal Organic Framework Materials: A Tool for Identifying Materials for Kinetic Separations
journal, June 2010

  • Haldoupis, Emmanuel; Nair, Sankar; Sholl, David S.
  • Journal of the American Chemical Society, Vol. 132, Issue 21
  • DOI: 10.1021/ja1023699

Development of the Transferable Potentials for Phase Equilibria Model for Hydrogen Sulfide
journal, May 2015

  • Shah, Mansi S.; Tsapatsis, Michael; Siepmann, J. Ilja
  • The Journal of Physical Chemistry B, Vol. 119, Issue 23
  • DOI: 10.1021/acs.jpcb.5b02536

Large-scale screening of hypothetical metal–organic frameworks
journal, November 2011

  • Wilmer, Christopher E.; Leaf, Michael; Lee, Chang Yeon
  • Nature Chemistry, Vol. 4, Issue 2, p. 83-89
  • DOI: 10.1038/nchem.1192

Adsorptive separation studies of ethane–methane and methane–nitrogen systems using mesoporous carbon
journal, March 2013


Homochiral Metal–Organic Frameworks for Asymmetric Heterogeneous Catalysis
journal, September 2011

  • Yoon, Minyoung; Srirambalaji, Renganathan; Kim, Kimoon
  • Chemical Reviews, Vol. 112, Issue 2, p. 1196-1231
  • DOI: 10.1021/cr2003147

Porous materials with optimal adsorption thermodynamics and kinetics for CO2 separation
journal, February 2013

  • Nugent, Patrick; Belmabkhout, Youssef; Burd, Stephen D.
  • Nature, Vol. 495, Issue 7439, p. 80-84
  • DOI: 10.1038/nature11893

Gas adsorption separation of CO2/CH4 system using zeolite 5A
journal, December 2014


Design and analysis of siloxanes removal by adsorption from landfill gas for waste-to-energy processes
journal, March 2018


The Chemistry and Applications of Metal-Organic Frameworks
journal, August 2013

  • Furukawa, H.; Cordova, K. E.; O'Keeffe, M.
  • Science, Vol. 341, Issue 6149, p. 1230444-1230444
  • DOI: 10.1126/science.1230444

Discovery of optimal zeolites for challenging separations and chemical transformations using predictive materials modeling
journal, January 2015

  • Bai, Peng; Jeon, Mi Young; Ren, Limin
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms6912

Carbon dioxide removal and capture for landfill gas up-grading
journal, January 2011


Identifying Optimal Zeolitic Sorbents for Sweetening of Highly Sour Natural Gas
journal, April 2016

  • Shah, Mansi S.; Tsapatsis, Michael; Siepmann, J. Ilja
  • Angewandte Chemie, Vol. 128, Issue 20
  • DOI: 10.1002/ange.201600612

Finding MOFs for Highly Selective CO 2 /N 2 Adsorption Using Materials Screening Based on Efficient Assignment of Atomic Point Charges
journal, February 2012

  • Haldoupis, Emmanuel; Nair, Sankar; Sholl, David S.
  • Journal of the American Chemical Society, Vol. 134, Issue 9
  • DOI: 10.1021/ja2108239

Soft porous crystals
journal, November 2009

  • Horike, Satoshi; Shimomura, Satoru; Kitagawa, Susumu
  • Nature Chemistry, Vol. 1, Issue 9, p. 695-704
  • DOI: 10.1038/nchem.444