Construction of an Anion-Pillared MOF Database and the Screening of MOFs Suitable for Xe/Kr Separation

Gu, Chenkai; Yu, Zhenzi; Liu, Jing; Sholl, David S.

doi:10.1021/acsami.1c00152

Title: Construction of an Anion-Pillared MOF Database and the Screening of MOFs Suitable for Xe/Kr Separation

Journal Article · Mon Mar 01 00:00:00 EST 2021 · ACS Applied Materials and Interfaces

DOI:https://doi.org/10.1021/acsami.1c00152· OSTI ID:1780891

Gu, Chenkai ^[1]; Yu, Zhenzi ^[2];

^[3];

^[2]

Huazhong Univ. of Science and Technology, Wuhan (China); Georgia Inst. of Technology, Atlanta, GA (United States)
Georgia Inst. of Technology, Atlanta, GA (United States)
Huazhong Univ. of Science and Technology, Wuhan (China)

The separation of xenon/krypton (Xe/Kr) mixtures is a challenging process. Many porous materials allow the adsorption of both Xe and Kr but only with low selectivity. Anion-pillared metal–organic frameworks (MOFs), featuring the anion groups as structural pillars, show potential in gas separations, but only a limited number of them have been synthesized. Here, we describe a collection of 936 anion-pillared MOFs based on 22 experimentally available structures. We performed density functional theory (DFT) optimization and then assigned density-derived electrostatic and chemical (DDEC) charges for each MOF to make them well suited to molecular simulations. The structural properties of the MOFs vary more strongly with the choice of the organic ligand than with other aspects like fluorine groups and metal centers. We then screened the entire collection of MOFs in the context of Xe/Kr separation at room temperature. Compared with previously reported MOFs, the interpenetrated MOF SIFSIX-6-Cd-i is predicted to perform better for Xe/Kr separations, with a good balance between working capacity (1.62 mmol/g) and separation selectivity (16.4) at 298 K and 100 kPa. Here, we also found that the heterogeneity of fluorine groups within a MOF can help to enhance Xe working capacity without reducing the Xe/Kr selectivity, suggesting that synthesis of anion-pillared MOFs with mixed fluorine groups may lead to improved Xe/Kr separation performance.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Univ. of Minnesota, Minneapolis, MN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0008688; FG02-17ER16362

OSTI ID:: 1780891

Journal Information:: ACS Applied Materials and Interfaces, Vol. 13, Issue 9; ISSN 1944-8244

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

References (64)

Anesthetics as teratogens: nitrous oxide is fetotoxic, xenon is not Lane, G.; Nahrwold, M.; Tait, A. Science, Vol. 210, Issue 4472 https://doi.org/10.1126/science.7434002	journal	November 1980
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
Database of Computation-Ready 2D Zeolitic Slabs Knio, Omar; Medford, Andrew J.; Nair, Sankar Chemistry of Materials, Vol. 31, Issue 2 https://doi.org/10.1021/acs.chemmater.8b03290	journal	December 2018
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
The effect of centred versus offset interpenetration on C ₂ H ₂ sorption in hybrid ultramicroporous materials Bajpai, Alankriti; O'Nolan, Daniel; Madden, David G. Chem. Commun., Vol. 53, Issue 84 https://doi.org/10.1039/C7CC05882A	journal	January 2017
Accurate Ab Initio Description of Adsorption on Coordinatively Unsaturated Cu ²⁺ and Fe ³⁺ Sites in MOFs Grajciar, Lukáš; Nachtigall, Petr; Bludský, Ota Journal of Chemical Theory and Computation, Vol. 11, Issue 1 https://doi.org/10.1021/ct500711z	journal	December 2014
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations Rappe, A. K.; Casewit, C. J.; Colwell, K. S. Journal of the American Chemical Society, Vol. 114, Issue 25, p. 10024-10035 https://doi.org/10.1021/ja00051a040	journal	December 1992
Computational screening of metal-organic frameworks for xenon/krypton separation Ryan, Patrick; Farha, Omar K.; Broadbelt, Linda J. AIChE Journal, Vol. 57, Issue 7 https://doi.org/10.1002/aic.12397	journal	September 2010
Seven chemical separations to change the world Sholl, David S.; Lively, Ryan P. Nature, Vol. 532, Issue 7600 https://doi.org/10.1038/532435a	journal	April 2016
The first example of commensurate adsorption of atomic gas in a MOF and effective separation of xenon from other noble gases Wang, Hao; Yao, Kexin; Zhang, Zhijuan Chemical Science, Vol. 5, Issue 2, p. 620-624 https://doi.org/10.1039/C3SC52348A	journal	January 2014
Trace CO 2 capture by an ultramicroporous physisorbent with low water affinity Mukherjee, Soumya; Sikdar, Nivedita; O’Nolan, Daniel Science Advances, Vol. 5, Issue 11 https://doi.org/10.1126/sciadv.aax9171	journal	November 2019
Gold and Silver Clusters on TiO ₂ and ZrO ₂ (101) Surfaces: Role of Dispersion Forces Puigdollers, Antonio Ruiz; Schlexer, Philomena; Pacchioni, Gianfranco The Journal of Physical Chemistry C, Vol. 119, Issue 27 https://doi.org/10.1021/acs.jpcc.5b04026	journal	June 2015
Structure–property relationships of porous materials for carbon dioxide separation and capture Wilmer, Christopher E.; Farha, Omar K.; Bae, Youn-Sang Energy & Environmental Science, Vol. 5, Issue 12, p. 9849-9856 https://doi.org/10.1039/c2ee23201d	journal	January 2012
DREIDING: a generic force field for molecular simulations Mayo, Stephen L.; Olafson, Barry D.; Goddard, William A. The Journal of Physical Chemistry, Vol. 94, Issue 26, p. 8897-8909 https://doi.org/10.1021/j100389a010	journal	December 1990
Adsorption equilibria of O2, Ar, Kr and Xe on activated carbon and zeolites: single component and mixture data Bazan, R. E.; Bastos-Neto, M.; Moeller, A. Adsorption, Vol. 17, Issue 2 https://doi.org/10.1007/s10450-011-9337-3	journal	February 2011
Prediction of CO ₂ Adsorption Properties in Zeolites Using Force Fields Derived from Periodic Dispersion-Corrected DFT Calculations Fang, Hanjun; Kamakoti, Preeti; Zang, Ji The Journal of Physical Chemistry C, Vol. 116, Issue 19 https://doi.org/10.1021/jp302433b	journal	May 2012
Direct Observation of Xe and Kr Adsorption in a Xe-Selective Microporous Metal–Organic Framework Chen, Xianyin; Plonka, Anna M.; Banerjee, Debasis Journal of the American Chemical Society, Vol. 137, Issue 22 https://doi.org/10.1021/jacs.5b02556	journal	May 2015
Computation-Ready, Experimental Metal–Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals Chung, Yongchul G.; Camp, Jeffrey; Haranczyk, Maciej Chemistry of Materials, Vol. 26, Issue 21 https://doi.org/10.1021/cm502594j	journal	October 2014
Effect of ring rotation upon gas adsorption in SIFSIX-3-M (M = Fe, Ni) pillared square grid networks Elsaidi, Sameh K.; Mohamed, Mona H.; Simon, Cory M. Chemical Science, Vol. 8, Issue 3 https://doi.org/10.1039/C6SC05012C	journal	January 2017
Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials Manz, Thomas A.; Sholl, David S. Journal of Chemical Theory and Computation, Vol. 6, Issue 8 https://doi.org/10.1021/ct100125x	journal	July 2010
First-Principles-Derived Force Fields for CH ₄ Adsorption and Diffusion in Siliceous Zeolites Fang, Hanjun; Awati, Rohan; Boulfelfel, Salah E. The Journal of Physical Chemistry C, Vol. 122, Issue 24 https://doi.org/10.1021/acs.jpcc.8b03267	journal	May 2018
Recent developments in first-principles force fields for molecules in nanoporous materials Fang, Hanjun; Demir, Hakan; Kamakoti, Preeti J. Mater. Chem. A, Vol. 2, Issue 2 https://doi.org/10.1039/C3TA13073H	journal	January 2014
How Well Do Approximate Models of Adsorption-Based CO ₂ Capture Processes Predict Results of Detailed Process Models? Park, Jongwoo; Rubiera Landa, Héctor Octavio; Kawajiri, Yoshiaki Industrial & Engineering Chemistry Research https://doi.org/10.1021/acs.iecr.9b05363	journal	January 2020
High xenon/krypton selectivity in a metal-organic framework with small pores and strong adsorption sites Bae, Youn-Sang; Hauser, Brad G.; Colón, Yamil J. Microporous and Mesoporous Materials, Vol. 169 https://doi.org/10.1016/j.micromeso.2012.11.013	journal	March 2013
Computational Screening of Functionalized UiO-66 Materials for Selective Contaminant Removal from Air Demir, Hakan; Walton, Krista S.; Sholl, David S. The Journal of Physical Chemistry C, Vol. 121, Issue 37 https://doi.org/10.1021/acs.jpcc.7b07079	journal	September 2017
Database for CO ₂ Separation Performances of MOFs Based on Computational Materials Screening Altintas, Cigdem; Avci, Gokay; Daglar, Hilal ACS Applied Materials & Interfaces, Vol. 10, Issue 20 https://doi.org/10.1021/acsami.8b04600	journal	May 2018
Development and Evaluation of Porous Materials for Carbon Dioxide Separation and Capture Bae, Youn-Sang; Snurr, Randall Q. Angewandte Chemie International Edition, Vol. 50, Issue 49 https://doi.org/10.1002/anie.201101891	journal	October 2011
A Robust Squarate-Based Metal–Organic Framework Demonstrates Record-High Affinity and Selectivity for Xenon over Krypton Li, Liangying; Guo, Lidong; Zhang, Zhiguo Journal of the American Chemical Society, Vol. 141, Issue 23 https://doi.org/10.1021/jacs.9b03422	journal	May 2019
Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials Willems, Thomas F.; Rycroft, Chris H.; Kazi, Michaeel Microporous and Mesoporous Materials, Vol. 149, Issue 1 https://doi.org/10.1016/j.micromeso.2011.08.020	journal	February 2012
Microporous Metal-Organic Framework Materials for Gas Separation Lin, Rui-Biao; Xiang, Shengchang; Zhou, Wei Chem, Vol. 6, Issue 2 https://doi.org/10.1016/j.chempr.2019.10.012	journal	February 2020
Enhancement of CO2 selectivity in a pillared pcu MOM platform through pillar substitution Nugent, Patrick; Rhodus, Vanessah; Pham, Tony Chemical Communications, Vol. 49, Issue 16 https://doi.org/10.1039/c3cc37695h	journal	January 2013
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
A microporous metal–organic framework with commensurate adsorption and highly selective separation of xenon Xiong, Shunshun; Gong, Youjin; Hu, Shuanglin Journal of Materials Chemistry A, Vol. 6, Issue 11 https://doi.org/10.1039/C7TA11321H	journal	January 2018
Energy-efficient separation alternatives: metal–organic frameworks and membranes for hydrocarbon separation Yang, Lifeng; Qian, Siheng; Wang, Xiaobing Chemical Society Reviews, Vol. 49, Issue 15 https://doi.org/10.1039/C9CS00756C	journal	January 2020
Ultrahigh and Selective SO ₂ Uptake in Inorganic Anion-Pillared Hybrid Porous Materials Cui, Xili; Yang, Qiwei; Yang, Lifeng Advanced Materials, Vol. 29, Issue 28 https://doi.org/10.1002/adma.201606929	journal	May 2017
Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability Hautier, Geoffroy; Ong, Shyue Ping; Jain, Anubhav Physical Review B, Vol. 85, Issue 15 https://doi.org/10.1103/PhysRevB.85.155208	journal	April 2012
Characterization of the Thermodynamic Stability of Solvated Metal–Organic Framework Polymorphs Using Molecular Simulations Gee, Jason A.; Sholl, David S. The Journal of Physical Chemistry C, Vol. 117, Issue 40 https://doi.org/10.1021/jp405774e	journal	September 2013
Switching Kr/Xe Selectivity with Temperature in a Metal–Organic Framework Fernandez, Carlos A.; Liu, Jian; Thallapally, Praveen K. Journal of the American Chemical Society, Vol. 134, Issue 22, p. 9046-9049 https://doi.org/10.1021/ja302071t	journal	May 2012
Hybrid Ultra-Microporous Materials for Selective Xenon Adsorption and Separation Mohamed, Mona H.; Elsaidi, Sameh K.; Pham, Tony Angewandte Chemie International Edition, Vol. 55, Issue 29 https://doi.org/10.1002/anie.201602287	journal	May 2016
RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials Dubbeldam, David; Calero, Sofía; Ellis, Donald E. Molecular Simulation, Vol. 42, Issue 2 https://doi.org/10.1080/08927022.2015.1010082	journal	February 2015
A Single-Molecule Propyne Trap: Highly Efficient Removal of Propyne from Propylene with Anion-Pillared Ultramicroporous Materials Yang, Lifeng; Cui, Xili; Yang, Qiwei Advanced Materials, Vol. 30, Issue 10 https://doi.org/10.1002/adma.201705374	journal	January 2018
A thermostable anion-pillared metal-organic framework for C2H2/C2H4 and C2H2/CO2 separations Jiang, Mengdie; Cui, Xili; Yang, Lifeng Chemical Engineering Journal, Vol. 352 https://doi.org/10.1016/j.cej.2018.07.104	journal	November 2018
Metal–Organic Frameworks for Removal of Xe and Kr from Nuclear Fuel Reprocessing Plants Liu, Jian; Thallapally, Praveen K.; Strachan, Denis Langmuir, Vol. 28, Issue 31 https://doi.org/10.1021/la301870n	journal	July 2012
Predicting multicomponent adsorption: 50 years of the ideal adsorbed solution theory Walton, Krista S.; Sholl, David S. AIChE Journal, Vol. 61, Issue 9 https://doi.org/10.1002/aic.14878	journal	August 2015
Molecular tectonics: control of interpenetration in cuboid 3-D coordination networks Lin, Mei-Jin; Jouaiti, Abdelaziz; Kyritsakas, Nathalie CrystEngComm, Vol. 13, Issue 3 https://doi.org/10.1039/C0CE00777C	journal	January 2011
Efficiently Exploring Adsorption Space to Identify Privileged Adsorbents for Chemical Separations of a Diverse Set of Molecules Tang, Dai; Wu, Ying; Verploegh, Ross J. ChemSusChem, Vol. 11, Issue 9 https://doi.org/10.1002/cssc.201702289	journal	April 2018
Reference potentials for adsorption of helium, argon, methane, and krypton in high-silica zeolites Talu, Orhan; Myers, Alan L. Colloids and Surfaces A: Physicochemical and Engineering Aspects, Vol. 187-188, p. 83-93 https://doi.org/10.1016/S0927-7757(01)00628-8	journal	August 2001
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Highly Selective Carbon Dioxide Uptake by [Cu(bpy- n ) ₂ (SiF ₆ )] (bpy-1 = 4,4′-Bipyridine; bpy-2 = 1,2-Bis(4-pyridyl)ethene) Burd, Stephen D.; Ma, Shengqian; Perman, Jason A. Journal of the American Chemical Society, Vol. 134, Issue 8 https://doi.org/10.1021/ja211340t	journal	February 2012
Separation of Xe from Kr with Record Selectivity and Productivity in Anion‐Pillared Ultramicroporous Materials by Inverse Size‐Sieving Wang, Qingju; Ke, Tian; Yang, Lifeng Angewandte Chemie International Edition, Vol. 59, Issue 9 https://doi.org/10.1002/anie.201913245	journal	January 2020
Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019 Chung, Yongchul G.; Haldoupis, Emmanuel; Bucior, Benjamin J. Journal of Chemical & Engineering Data, Vol. 64, Issue 12 https://doi.org/10.1021/acs.jced.9b00835	journal	November 2019
A Database of Porous Rigid Amorphous Materials Thyagarajan, Raghuram; Sholl, David S. Chemistry of Materials, Vol. 32, Issue 18 https://doi.org/10.1021/acs.chemmater.0c03057	journal	August 2020
Pore chemistry and size control in hybrid porous materials for acetylene capture from ethylene Cui, X.; Chen, K.; Xing, H. Science, Vol. 353, Issue 6295 https://doi.org/10.1126/science.aaf2458	journal	May 2016
An Ideal Molecular Sieve for Acetylene Removal from Ethylene with Record Selectivity and Productivity Li, Bin; Cui, Xili; O'Nolan, Daniel Advanced Materials, Vol. 29, Issue 47 https://doi.org/10.1002/adma.201704210	journal	November 2017
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
Using Site Heterogeneity in Metal–Organic Frameworks with Bimetallic Open Metal Sites for Olefin/Paraffin Separations You, Wenqin; Sen, Trisha; Kawajiri, Yoshiaki ACS Applied Nano Materials, Vol. 3, Issue 6 https://doi.org/10.1021/acsanm.0c00693	journal	May 2020
Porous materials with optimal adsorption thermodynamics and kinetics for CO₂ separation Nugent, Patrick; Belmabkhout, Youssef; Burd, Stephen D. Nature, Vol. 495, Issue 7439, p. 80-84 https://doi.org/10.1038/nature11893	journal	February 2013
Dynamic separation of Xe and Kr by metal-organic framework and covalent-organic materials: a comparison with activated charcoal Wang, Qian; Xiong, Shunshun; Xiang, Zhonghua Science China Chemistry, Vol. 59, Issue 5 https://doi.org/10.1007/s11426-016-5582-3	journal	March 2016
Hydrolytically stable fluorinated metal-organic frameworks for energy-efficient dehydration Cadiau, Amandine; Belmabkhout, Youssef; Adil, Karim Science, Vol. 356, Issue 6339 https://doi.org/10.1126/science.aam8310	journal	May 2017
Metal–organic framework with optimally selective xenon adsorption and separation Banerjee, Debasis; Simon, Cory M.; Plonka, Anna M. Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms11831	journal	June 2016
Anion Pillared Metal–Organic Framework Embedded with Molecular Rotors for Size-Selective Capture of CO ₂ from CH ₄ and N ₂ Yang, Lifeng; Cui, Xili; Zhang, Yuanbin ACS Sustainable Chemistry & Engineering, Vol. 7, Issue 3 https://doi.org/10.1021/acssuschemeng.8b04916	journal	January 2019
Made-to-order metal-organic frameworks for trace carbon dioxide removal and air capture Shekhah, Osama; Belmabkhout, Youssef; Chen, Zhijie Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms5228	journal	June 2014
Facile xenon capture and release at room temperature using a metal–organic framework: a comparison with activated charcoal Thallapally, Praveen K.; Grate, Jay W.; Motkuri, Radha Kishan Chem. Commun., Vol. 48, Issue 3 https://doi.org/10.1039/C1CC14685H	journal	January 2012
Performance-Based Screening of Porous Materials for Carbon Capture Farmahini, Amir H.; Krishnamurthy, Shreenath; Friedrich, Daniel Chemical Reviews, Vol. 121, Issue 17 https://doi.org/10.1021/acs.chemrev.0c01266	journal	August 2021

Similar Records

MOFX-DB: An Online Database of Computational Adsorption Data for Nanoporous Materials

Journal Article · Wed Jan 04 00:00:00 EST 2023 · Journal of Chemical and Engineering Data · OSTI ID:1780891

Bobbitt, N. Scott; Shi, Kaihang; Bucior, Benjamin J.; +8 more

Modulation of CO₂ adsorption in novel pillar-layered MOFs based on carboxylate–pyrazole flexible linker

Journal Article · Thu Jan 28 00:00:00 EST 2021 · Dalton Transactions · OSTI ID:1780891

Lancheros, Andrés; Goswami, Subhadip; Mian, Mohammad Rasel; +5 more

Direct Observation of Xe and Kr Adsorption in a Xe-selective Microporous Metal Organic Framework

Journal Article · Fri May 22 00:00:00 EDT 2015 · Journal of the American Chemical Society · OSTI ID:1780891

Chen, Xianyin; Plonka, Anna M.; Banerjee, Debasis; +5 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
anion-pillared MOFs
high-throughput screening
molecular simulation
Xe/Kr separation
metal organic frameworks
fluorine
chemical structure
selectivity
materials

Title: Construction of an Anion-Pillared MOF Database and the Screening of MOFs Suitable for Xe/Kr Separation

Citation Formats

References (64)

Similar Records

Related Subjects