Understanding structure, metal distribution, and water adsorption in mixed-metal MOF-74

Howe, Joshua D.; Morelock, Cody R.; Jiao, Yang; Chapman, Karena W.; Walton, Krista S.; Sholl, David S.

doi:10.1021/acs.jpcc.6b11719

Title: Understanding structure, metal distribution, and water adsorption in mixed-metal MOF-74

Journal Article · Wed Nov 30 00:00:00 EST 2016 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.6b11719· OSTI ID:1373570

Howe, Joshua D.; Morelock, Cody R.; Jiao, Yang; Chapman, Karena W.; Walton, Krista S.; Sholl, David S.

We present a joint computational and experimental study of Mg–Ni-MOF-74 and Mg–Cd-MOF-74 to gain insight into the mixing of metals and understand how metal mixing affects the structure of the undercoordinated open-metal sites. Our calculations predict that metal mixing is energetically preferred in these materials. Recent experimental work has demonstrated that Mg–Ni-MOF-74 shows a much greater surface area retention in the presence of water than Mg-MOF-74. To probe this effect, we study H₂O adsorption in Mg–Ni-MOF-74, finding that the adsorption energetics and electronic structure do not change significantly at the metal sites when compared to Mg-MOF-74 and Ni-MOF-74, respectively. Lastly, we conclude that the increased stability of Mg–Ni-MOF-74 is a result of a M–O bond length distortion in mixed-metal MOF-74, consistent with recent work on the stability of MOF-74 under water exposure.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Understanding and Control of Acid Gas-induced Evolution of Materials for Energy (UNCAGE-ME)

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

Grant/Contract Number:: AC02-06CH11357; SC0012577

OSTI ID:: 1373570

Journal Information:: Journal of Physical Chemistry. C, Vol. 121, Issue 1; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 47 works

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References (47)

Metal–organic framework materials as catalysts Lee, JeongYong; Farha, Omar K.; Roberts, John Chemical Society Reviews, Vol. 38, Issue 5, p. 1450-1459 https://doi.org/10.1039/b807080f	journal	January 2009
Introduction to Metal–Organic Frameworks Zhou, Hong-Cai; Long, Jeffrey R.; Yaghi, Omar M. Chemical Reviews, Vol. 112, Issue 2, p. 673-674 https://doi.org/10.1021/cr300014x	journal	September 2011
The Chemistry and Applications of Metal-Organic Frameworks Furukawa, H.; Cordova, K. E.; O'Keeffe, M. Science, Vol. 341, Issue 6149, p. 1230444-1230444 https://doi.org/10.1126/science.1230444	journal	August 2013
Rod Packings and Metal−Organic Frameworks Constructed from Rod-Shaped Secondary Building Units Rosi, Nathaniel L.; Kim, Jaheon; Eddaoudi, Mohamed Journal of the American Chemical Society, Vol. 127, Issue 5, p. 1504-1518 https://doi.org/10.1021/ja045123o	journal	February 2005
High-Capacity Methane Storage in Metal−Organic Frameworks M ₂ (dhtp): The Important Role of Open Metal Sites Wu, Hui; Zhou, Wei; Yildirim, Taner Journal of the American Chemical Society, Vol. 131, Issue 13 https://doi.org/10.1021/ja900258t	journal	April 2009
Highly efficient separation of carbon dioxide by a metal-organic framework replete with open metal sites Britt, D.; Furukawa, H.; Wang, B. Proceedings of the National Academy of Sciences, Vol. 106, Issue 49, p. 20637-20640 https://doi.org/10.1073/pnas.0909718106	journal	November 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
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
Small-Molecule Adsorption in Open-Site Metal–Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design Lee, Kyuho; Howe, Joshua D.; Lin, Li-Chiang Chemistry of Materials, Vol. 27, Issue 3, p. 668-678 https://doi.org/10.1021/cm502760q	journal	January 2015
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
Screening of Metal−Organic Frameworks for Carbon Dioxide Capture from Flue Gas Using a Combined Experimental and Modeling Approach Yazaydın, A. Özgür; Snurr, Randall Q.; Park, Tae-Hong Journal of the American Chemical Society, Vol. 131, Issue 51 https://doi.org/10.1021/ja9057234	journal	December 2009
Capture of Carbon Dioxide from Air and Flue Gas in the Alkylamine-Appended Metal–Organic Framework mmen-Mg₂(dobpdc) McDonald, Thomas M.; Lee, Woo Ram; Mason, Jarad A. Journal of the American Chemical Society, Vol. 134, Issue 16, p. 7056-7065 https://doi.org/10.1021/ja300034j	journal	April 2012
Effect of Humidity on the Performance of Microporous Coordination Polymers as Adsorbents for CO ₂ Capture Kizzie, Austin C.; Wong-Foy, Antek G.; Matzger, Adam J. Langmuir, Vol. 27, Issue 10 https://doi.org/10.1021/la200547k	journal	May 2011
Co/Ni mixed-metal sited MOF-74 material as hydrogen adsorbent Villajos, José Antonio; Orcajo, Gisela; Martos, Carmen International Journal of Hydrogen Energy, Vol. 40, Issue 15 https://doi.org/10.1016/j.ijhydene.2015.01.113	journal	April 2015
Highly Tunable Molecular Sieving and Adsorption Properties of Mixed-Linker Zeolitic Imidazolate Frameworks Eum, Kiwon; Jayachandrababu, Krishna C.; Rashidi, Fereshteh Journal of the American Chemical Society, Vol. 137, Issue 12 https://doi.org/10.1021/jacs.5b00803	journal	March 2015
Modulating Adsorption and Stability Properties in Pillared Metal–Organic Frameworks: A Model System for Understanding Ligand Effects Burtch, Nicholas C.; Walton, Krista S. Accounts of Chemical Research, Vol. 48, Issue 11 https://doi.org/10.1021/acs.accounts.5b00311	journal	October 2015
Multiple Functional Groups of Varying Ratios in Metal-Organic Frameworks Deng, H.; Doonan, C. J.; Furukawa, H. Science, Vol. 327, Issue 5967, p. 846-850 https://doi.org/10.1126/science.1181761	journal	February 2010
“Heterogeneity within Order” in Metal-Organic Frameworks Furukawa, Hiroyasu; Müller, Ulrich; Yaghi, Omar M. Angewandte Chemie International Edition, Vol. 54, Issue 11 https://doi.org/10.1002/anie.201410252	journal	January 2015
Structure Elucidation of Mixed-Linker Zeolitic Imidazolate Frameworks by Solid-State ¹ H CRAMPS NMR Spectroscopy and Computational Modeling Jayachandrababu, Krishna C.; Verploegh, Ross J.; Leisen, Johannes Journal of the American Chemical Society, Vol. 138, Issue 23 https://doi.org/10.1021/jacs.6b02754	journal	June 2016
Tuning the Kinetic Water Stability and Adsorption Interactions of Mg-MOF-74 by Partial Substitution with Co or Ni Jiao, Yang; Morelock, Cody R.; Burtch, Nicholas C. Industrial & Engineering Chemistry Research, Vol. 54, Issue 49 https://doi.org/10.1021/acs.iecr.5b03843	journal	December 2015
Effect of Zn/Co ratio in MOF-74 type materials containing exposed metal sites on their hydrogen adsorption behaviour and on their band gap energy Botas, Juan A.; Calleja, Guillermo; Sánchez-Sánchez, Manuel International Journal of Hydrogen Energy, Vol. 36, Issue 17 https://doi.org/10.1016/j.ijhydene.2011.05.187	journal	August 2011
Post-synthetic incorporation of nickel into CPO-27(Mg) to give materials with enhanced permanent porosity Kahr, Jürgen; Morris, Russell E.; Wright, Paul A. CrystEngComm, Vol. 15, Issue 45 https://doi.org/10.1039/c3ce41228h	journal	January 2013
Discussion of the paper by de Boer and Verwey Mott, N. F.; Peierls, R. Proceedings of the Physical Society, Vol. 49, Issue 4S https://doi.org/10.1088/0959-5309/49/4S/308	journal	August 1937
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/PhysRevB.57.1505	journal	January 1998
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
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
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
Ab initio molecular dynamics with variable cell shape: Application to ${MgSiO}_{3}$ Wentzcovitch, Renata M.; Martins, José Luís; Price, G. D. Physical Review Letters, Vol. 70, Issue 25 https://doi.org/10.1103/PhysRevLett.70.3947	journal	June 1993
Oxidation energies of transition metal oxides within the $GGA + U$ framework Wang, Lei; Maxisch, Thomas; Ceder, Gerbrand Physical Review B, Vol. 73, Issue 19 https://doi.org/10.1103/PhysRevB.73.195107	journal	May 2006
Design of a Metal–Organic Framework with Enhanced Back Bonding for Separation of N ₂ and CH ₄ Lee, Kyuho; Isley, William C.; Dzubak, Allison L. Journal of the American Chemical Society, Vol. 136, Issue 2 https://doi.org/10.1021/ja4102979	journal	December 2013
First-Principles Study of Microporous Magnets M-MOF-74 (M = Ni, Co, Fe, Mn): the Role of Metal Centers Zhang, Qiuju; Li, Baihai; Chen, Liang Inorganic Chemistry, Vol. 52, Issue 16 https://doi.org/10.1021/ic400927m	journal	August 2013
Tuning Metal–Organic Frameworks with Open-Metal Sites and Its Origin for Enhancing CO ₂ Affinity by Metal Substitution Park, Joonho; Kim, Heejin; Han, Sang Soo The Journal of Physical Chemistry Letters, Vol. 3, Issue 7 https://doi.org/10.1021/jz300047n	journal	March 2012
CO ₂ Capture by Metal–Organic Frameworks with van der Waals Density Functionals Poloni, Roberta; Smit, Berend; Neaton, Jeffrey B. The Journal of Physical Chemistry A, Vol. 116, Issue 20 https://doi.org/10.1021/jp302190v	journal	May 2012
Hydrocarbon Separations in a Metal-Organic Framework with Open Iron(II) Coordination Sites Bloch, E. D.; Queen, W. L.; Krishna, R. Science, Vol. 335, Issue 6076, p. 1606-1610 https://doi.org/10.1126/science.1217544	journal	March 2012
Selective Binding of O ₂ over N ₂ in a Redox–Active Metal–Organic Framework with Open Iron(II) Coordination Sites Bloch, Eric D.; Murray, Leslie J.; Queen, Wendy L. Journal of the American Chemical Society, Vol. 133, Issue 37 https://doi.org/10.1021/ja205976v	journal	September 2011
Synthesis and Characterization of Metal–Organic Framework-74 Containing 2, 4, 6, 8, and 10 Different Metals Wang, Lisa J.; Deng, Hexiang; Furukawa, Hiroyasu Inorganic Chemistry, Vol. 53, Issue 12, p. 5881-5883 https://doi.org/10.1021/ic500434a	journal	May 2014
Two-dimensional detector software: From real detector to idealised image or two-theta scan Hammersley, A. P.; Svensson, S. O.; Hanfland, M. High Pressure Research, Vol. 14, Issue 4-6, p. 235-248 https://doi.org/10.1080/08957959608201408	journal	January 1996
Rapid-acquisition pair distribution function (RA-PDF) analysis Chupas, Peter J.; Qiu, Xiangyun; Hanson, Jonathan C. Journal of Applied Crystallography, Vol. 36, Issue 6, p. 1342-1347 https://doi.org/10.1107/S0021889803017564	journal	November 2003
PDFgetX2: a GUI-driven program to obtain the pair distribution function from X-ray powder diffraction data Qiu, Xiangyun; Thompson, Jeroen W.; Billinge, Simon J. L. Journal of Applied Crystallography, Vol. 37, Issue 4, p. 678-678 https://doi.org/10.1107/S0021889804011744	journal	July 2004
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
Control of Metal–Organic Framework Crystal Topology by Ligand Functionalization: Functionalized HKUST-1 Derivatives Cai, Yang; Kulkarni, Ambarish R.; Huang, You-Gui Crystal Growth & Design, Vol. 14, Issue 11 https://doi.org/10.1021/cg501285q	journal	October 2014
Site-Specific CO₂ Adsorption and Zero Thermal Expansion in an Anisotropic Pore Network Queen, Wendy L.; Brown, Craig M.; Britt, David K. The Journal of Physical Chemistry C, Vol. 115, Issue 50, p. 24915-24919 https://doi.org/10.1021/jp208529p	journal	December 2011
Hydrogen adsorption in a nickel based coordination polymer with open metal sites in the cylindrical cavities of the desolvated framework Dietzel, Pascal D. C.; Panella, Barbara; Hirscher, Michael Chemical Communications, Issue 9 https://doi.org/10.1039/b515434k	journal	January 2006
Synthesis and characterization of a new Cd-based metal-organic framework isostructural with MOF-74/CPO-27 materials Díaz-García, Manuel; Sánchez-Sánchez, Manuel Microporous and Mesoporous Materials, Vol. 190 https://doi.org/10.1016/j.micromeso.2014.02.021	journal	May 2014
Stability of polyatomic molecules in degenerate electronic states - I—Orbital degeneracy Jahn, H. A.; Teller, E. Proceedings of the Royal Society of London. Series A - Mathematical and Physical Sciences, Vol. 161, Issue 905, p. 220-235 https://doi.org/10.1098/rspa.1937.0142	journal	July 1937
Understanding and controlling water stability of MOF-74 Zuluaga, Sebastian; Fuentes-Fernandez, Erika M. A.; Tan, Kui Journal of Materials Chemistry A, Vol. 4, Issue 14 https://doi.org/10.1039/C5TA10416E	journal	January 2016
Water interactions in metal organic frameworks Tan, Kui; Nijem, Nour; Gao, Yuzhi CrystEngComm, Vol. 17, Issue 2 https://doi.org/10.1039/C4CE01406E	journal	January 2015

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Synthetic Strategies and Structural Arrangements of Isoreticular Mixed‐Component Metal–Organic Frameworks Bitzer, Johannes; Kleist, Wolfgang Chemistry – A European Journal, Vol. 25, Issue 8 https://doi.org/10.1002/chem.201803887	journal	January 2019
Sequential Transformation of Zirconium(IV)-MOFs into Heterobimetallic MOFs Bearing Magnetic Anisotropic Cobalt(II) Centers Yuan, Shuai; Qin, Jun-Sheng; Su, Jian Angewandte Chemie, Vol. 130, Issue 38 https://doi.org/10.1002/ange.201808568	journal	August 2018
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