First principles Monte Carlo simulations of unary and binary adsorption: CO2, N2, and H2O in Mg-MOF-74

Fetisov, Evgenii O.; Shah, Mansi S.; Long, Jeffrey R.; Tsapatsis, Michael; Siepmann, J. Ilja

doi:10.1039/C8CC06178E

Title: First principles Monte Carlo simulations of unary and binary adsorption: CO₂, N₂, and H₂O in Mg-MOF-74

Journal Article · Fri Aug 17 00:00:00 EDT 2018 · ChemComm

DOI:https://doi.org/10.1039/C8CC06178E· OSTI ID:1477218

^[1];

^[2];

^[3];

^[4];

^[2]

Univ. of Minnesota, Minneapolis, MN (United States). Department of Chemistry and Chemical Theory Center
Univ. of Minnesota, Minneapolis, MN (United States). Department of Chemistry and Chemical Theory Center and Department of Chemical Engineering and Materials Science
Univ. of California, Berkeley, CA (United States). Department of Chemistry and Chemical & Biomolecular Engineering; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division
Univ. of Minnesota, Minneapolis, MN (United States). Department of Chemical Engineering and Materials Science

Dative bonding of adsorbate molecules onto coordinatively-unsaturated metal sites in metal–organic frameworks can lead to unique adsorption selectivities. However, the distortion of the electron density during dative bonding poses a challenge for force-field-based simulations. Here in this paper, we report first principles Monte Carlo simulations with the PBE-D3 functional for the adsorption of CO₂, N₂, and H₂O in Mg-MOF-74, and obtain accurate predictions of the unary isotherms without any of the adjustments or fitting often required for systems with strong adsorption sites. Lastly, simulations of binary CO₂/N₂ and H₂O/CO₂ mixtures yield selectivities of 200 and 160, respectively, and indicate that predictions from ideal adsorbed solution theory need to be viewed with caution.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Univ. of Minnesota, Minneapolis, MN (United States). Nanoporous Materials Genome Center

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division

Contributing Organization:: Argonne Leadership Computing Facility; Minnesota Supercomputing Institute

Grant/Contract Number:: SC0008688; FG02-17ER16362; AC02-06CH11357; De-AC02-06CH11357

OSTI ID:: 1477218

Alternate ID(s):: OSTI ID: 1467129

Journal Information:: ChemComm, Vol. 54, Issue 77; ISSN 1359-7345

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 32 works

Citation information provided by
Web of Science

References (40)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Needs, status, techniques and problems with binary gas adsorption experiments Talu, Orhan Advances in Colloid and Interface Science, Vol. 76-77 https://doi.org/10.1016/S0001-8686(98)00048-7	journal	July 1998
Hybrid Monte Carlo Duane, Simon; Kennedy, A. D.; Pendleton, Brian J. Physics Letters B, Vol. 195, Issue 2 https://doi.org/10.1016/0370-2693(87)91197-X	journal	September 1987
Thermodynamics of mixed-gas adsorption Myers, A. L.; Prausnitz, J. M. AIChE Journal, Vol. 11, Issue 1, p. 121-127 https://doi.org/10.1002/aic.690110125	journal	January 1965
Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal–Organic Frameworks Kundu, Arpan; Piccini, GiovanniMaria; Sillar, Kaido Journal of the American Chemical Society, Vol. 138, Issue 42 https://doi.org/10.1021/jacs.6b08646	journal	October 2016
Molecular Simulation Study of the Competitive Adsorption of H ₂ O and CO ₂ in Zeolite 13X Joos, Lennart; Swisher, Joseph A.; Smit, Berend Langmuir, Vol. 29, Issue 51 https://doi.org/10.1021/la403824g	journal	December 2013
Opening the Gate: Framework Flexibility in ZIF-8 Explored by Experiments and Simulations Fairen-Jimenez, D.; Moggach, S. A.; Wharmby, M. T. Journal of the American Chemical Society, Vol. 133, Issue 23 https://doi.org/10.1021/ja202154j	journal	June 2011
Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal–Organic Frameworks Mercado, Rocio; Vlaisavljevich, Bess; Lin, Li-Chiang The Journal of Physical Chemistry C, Vol. 120, Issue 23 https://doi.org/10.1021/acs.jpcc.6b03393	journal	June 2016
Performance of van der Waals Corrected Functionals for Guest Adsorption in the M ₂ (dobdc) Metal–Organic Frameworks Vlaisavljevich, Bess; Huck, Johanna; Hulvey, Zeric The Journal of Physical Chemistry A, Vol. 121, Issue 21 https://doi.org/10.1021/acs.jpca.7b00076	journal	May 2017
Metal-Organic-Framework-Based Materials as Platforms for Renewable Energy and Environmental Applications Zhang, Huabin; Nai, Jianwei; Yu, Le Joule, Vol. 1, Issue 1 https://doi.org/10.1016/j.joule.2017.08.008	journal	September 2017
Ab initio carbon capture in open-site metal–organic frameworks Dzubak, Allison L.; Lin, Li-Chiang; Kim, Jihan Nature Chemistry, Vol. 4, Issue 10 https://doi.org/10.1038/nchem.1432	journal	August 2012
Energetic evaluation of swing adsorption processes for CO 2 capture in selected MOFs and zeolites: Effect of impurities Bahamon, Daniel; Díaz-Márquez, Alejandro; Gamallo, Pablo Chemical Engineering Journal, Vol. 342 https://doi.org/10.1016/j.cej.2018.02.094	journal	June 2018
Application of a High-Throughput Analyzer in Evaluating Solid Adsorbents for Post-Combustion Carbon Capture via Multicomponent Adsorption of CO ₂ , N ₂ , and H ₂ O Mason, Jarad A.; McDonald, Thomas M.; Bae, Tae-Hyun Journal of the American Chemical Society, Vol. 137, Issue 14 https://doi.org/10.1021/jacs.5b00838	journal	April 2015
Hydrogen Sulfide Capture: From Absorption in Polar Liquids to Oxide, Zeolite, and Metal–Organic Framework Adsorbents and Membranes Shah, Mansi S.; Tsapatsis, Michael; Siepmann, J. Ilja Chemical Reviews, Vol. 117, Issue 14 https://doi.org/10.1021/acs.chemrev.7b00095	journal	May 2017
Phase equilibria by simulation in the Gibbs ensemble: Alternative derivation, generalization and application to mixture and membrane equilibria Panagiotopoulos, A. Z.; Quirke, N.; Stapleton, M. Molecular Physics, Vol. 63, Issue 4 https://doi.org/10.1080/00268978800100361	journal	March 1988
Water Adsorption in Porous Metal–Organic Frameworks and Related Materials Furukawa, Hiroyasu; Gándara, Felipe; Zhang, Yue-Biao Journal of the American Chemical Society, Vol. 136, Issue 11, p. 4369-4381 https://doi.org/10.1021/ja500330a	journal	March 2014
MOF-74 building unit has a direct impact on toxic gas adsorption Grant Glover, T.; Peterson, Gregory W.; Schindler, Bryan J. Chemical Engineering Science, Vol. 66, Issue 2, p. 163-170 https://doi.org/10.1016/j.ces.2010.10.002	journal	January 2011
Computational development of the nanoporous materials genome Boyd, Peter G.; Lee, Yongjin; Smit, Berend Nature Reviews Materials, Vol. 2, Issue 8 https://doi.org/10.1038/natrevmats.2017.37	journal	July 2017
Exploring the Formation of Multiple Layer Hydrates for a Complex Pharmaceutical Compound Zhao, Xin S.; Siepmann, J. Ilja; Xu, Wei The Journal of Physical Chemistry B, Vol. 113, Issue 17 https://doi.org/10.1021/jp808164t	journal	April 2009
Computational and Experimental Studies on the Adsorption of CO, N ₂ , and CO ₂ on Mg-MOF-74 Valenzano, L.; Civalleri, B.; Chavan, S. The Journal of Physical Chemistry C, Vol. 114, Issue 25 https://doi.org/10.1021/jp102574f	journal	June 2010
Evaluating metal–organic frameworks for post-combustion carbon dioxide capture via temperature swing adsorption Mason, Jarad A.; Sumida, Kenji; Herm, Zoey R. Energy & Environmental Science, Vol. 4, Issue 8, p. 3030-3040 https://doi.org/10.1039/c1ee01720a	journal	January 2011
Adsorption Deformation and Structural Transitions in Metal–Organic Frameworks: From the Unit Cell to the Crystal Coudert, François-Xavier; Boutin, Anne; Fuchs, Alain H. The Journal of Physical Chemistry Letters, Vol. 4, Issue 19 https://doi.org/10.1021/jz4013849	journal	September 2013
Effect of Water Adsorption on Retention of Structure and Surface Area of Metal–Organic Frameworks Schoenecker, Paul M.; Carson, Cantwell G.; Jasuja, Himanshu Industrial & Engineering Chemistry Research, Vol. 51, Issue 18 https://doi.org/10.1021/ie202325p	journal	April 2012
Water adsorption in metal-organic frameworks with open-metal sites Peng, Xuan; Lin, Li-Chiang; Sun, Weizhen AIChE Journal, Vol. 61, Issue 2 https://doi.org/10.1002/aic.14707	journal	December 2014
Bond Angle Distributions of Carbon Dioxide in the Gas, Supercritical, and Solid Phases ^† Anderson, Kelly E.; Mielke, Steven L.; Siepmann, J. Ilja The Journal of Physical Chemistry A, Vol. 113, Issue 10 https://doi.org/10.1021/jp808711y	journal	March 2009
CO ₂ capture and conversion using Mg-MOF-74 prepared by a sonochemical method Yang, Da-Ae; Cho, Hye-Young; Kim, Jun Energy Environ. Sci., Vol. 5, Issue 4 https://doi.org/10.1039/C1EE02234B	journal	January 2012
Understanding the Reactive Adsorption of H ₂ S and CO ₂ in Sodium-Exchanged Zeolites Fetisov, Evgenii O.; Shah, Mansi S.; Knight, Christopher ChemPhysChem, Vol. 19, Issue 4 https://doi.org/10.1002/cphc.201700993	journal	January 2018
In silico discovery of metal-organic frameworks for precombustion CO ₂ capture using a genetic algorithm Chung, Yongchul G.; Gómez-Gualdrón, Diego A.; Li, Peng Science Advances, Vol. 2, Issue 10 https://doi.org/10.1126/sciadv.1600909	journal	October 2016
Multiscale Modeling of Water in Mg-MOF-74: From Electronic Structure Calculations to Adsorption Isotherms Rudenko, A. N.; Bendt, S.; Keil, F. J. The Journal of Physical Chemistry C, Vol. 118, Issue 29 https://doi.org/10.1021/jp503778m	journal	July 2014
Nanoporous Materials for the Onboard Storage of Natural Gas Kumar, K. Vasanth; Preuss, Kathrin; Titirici, Maria-Magdalena Chemical Reviews, Vol. 117, Issue 3 https://doi.org/10.1021/acs.chemrev.6b00505	journal	January 2017
CO ₂ Capture and Separations Using MOFs: Computational and Experimental Studies Yu, Jiamei; Xie, Lin-Hua; Li, Jian-Rong Chemical Reviews, Vol. 117, Issue 14 https://doi.org/10.1021/acs.chemrev.6b00626	journal	April 2017
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) Haldoupis, Emmanuel; Borycz, Joshua; Shi, Huiliang The Journal of Physical Chemistry C, Vol. 119, Issue 28 https://doi.org/10.1021/acs.jpcc.5b03700	journal	June 2015
Comprehensive study of carbon dioxide adsorption in the metal–organic frameworks M ₂ (dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn) Queen, Wendy L.; Hudson, Matthew R.; Bloch, Eric D. Chem. Sci., Vol. 5, Issue 12 https://doi.org/10.1039/C4SC02064B	journal	January 2014
The chemistry of metal–organic frameworks for CO2 capture, regeneration and conversion Trickett, Christopher A.; Helal, Aasif; Al-Maythalony, Bassem A. Nature Reviews Materials, Vol. 2, Issue 8 https://doi.org/10.1038/natrevmats.2017.45	journal	July 2017
Isobaric-Isothermal Monte Carlo Simulations from First Principles: Application to Liquid Water at Ambient Conditions McGrath, Matthew J.; Siepmann, J. Ilja; Kuo, I-Feng W. ChemPhysChem, Vol. 6, Issue 9 https://doi.org/10.1002/cphc.200400580	journal	September 2005
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Grimme, Stefan; Antony, Jens; Ehrlich, Stephan The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3382344	journal	April 2010
Competitive Coadsorption of CO ₂ with H ₂ O, NH ₃ , SO ₂ , NO, NO ₂ , N ₂ , O ₂ , and CH ₄ in M-MOF-74 (M = Mg, Co, Ni): The Role of Hydrogen Bonding Tan, Kui; Zuluaga, Sebastian; Gong, Qihan Chemistry of Materials, Vol. 27, Issue 6 https://doi.org/10.1021/acs.chemmater.5b00315	journal	March 2015
Simulating Fluid-Phase Equilibria of Water from First Principles ^† McGrath, Matthew J.; Siepmann, J. Ilja; Kuo, I-Feng W. The Journal of Physical Chemistry A, Vol. 110, Issue 2 https://doi.org/10.1021/jp0535947	journal	January 2006
Simulating fluid-phase equilibria of water from first principles McGrath, M. J.; Siepmann, J. I.; Kuo, I. F. W. American Chemical Society https://doi.org/10.5167/uzh-3167	text	January 2006
Isobaric-isothermal Monte Carlo simulations from first principles: Application to liquid water at ambient conditions McGrath, M. J.; Siepmann, J. I.; Kuo, I. F. W. Wiley VCH https://doi.org/10.5167/uzh-3169	text	January 2005

Cited By (3)

Coordination assembly of 2D ordered organic metal chalcogenides with widely tunable electronic band gaps Li, Yanzhou; Jiang, Xiaoming; Fu, Zhihua Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-019-14136-8	journal	January 2020
Five complexes based on a new racemic tetraoxaspiro ligand: correlation of potential coordination preferences with the structure, magnetic properties and luminescence properties Hu, Min-Na; Zhang, Wen-Qian; Liu, Hua Dalton Transactions, Vol. 48, Issue 12 https://doi.org/10.1039/c8dt04051f	journal	January 2019
First principles methods using CASTEP Clark, Stewart J.; Segall, Matthew D.; Pickard, Chris J. Zeitschrift für Kristallographie - Crystalline Materials, Vol. 220, Issue 5/6 https://doi.org/10.1524/zkri.220.5.567.65075	journal	January 2005

Similar Records

Ab Initio Derived Force Fields for Predicting CO₂ Adsorption and Accessibility of Metal Sites in the Metal–Organic Frameworks M-MOF-74 (M = Mn, Co, Ni, Cu)

Journal Article · Tue Jun 16 00:00:00 EDT 2015 · Journal of Physical Chemistry. C · OSTI ID:1477218

Haldoupis, Emmanuel; Borycz, Joshua; Shi, Huiliang; +5 more

Impedance-Based Detection of NO₂ Using Ni-MOF-74: Influence of Competitive Gas Adsorption

Journal Article · Thu Jul 27 00:00:00 EDT 2023 · ACS Applied Materials and Interfaces · OSTI ID:1477218

Small, Leo J.; Vornholt, Simon M.; Percival, Stephen J.; +4 more

Improved Predictive Tools for Structural Properties of Metal–Organic Frameworks

Journal Article · Sat Mar 28 00:00:00 EDT 2020 · Molecules · OSTI ID:1477218

Choudhuri, Indrani; Truhlar, Donald

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Title: First principles Monte Carlo simulations of unary and binary adsorption: CO2, N2, and H2O in Mg-MOF-74

Citation Formats

References (40)

Cited By (3)

Similar Records

Related Subjects

Title: First principles Monte Carlo simulations of unary and binary adsorption: CO₂, N₂, and H₂O in Mg-MOF-74