Structure and thermodynamics of water adsorption in NU-1500-Cr

Ho, Ching-Hwa; Valentine, Mason L.; Chen, Zhijie; Xie, Haomiao; Farha, Omar; Xiong, Wei; Paesani, Francesco

doi:10.1038/s42004-023-00870-0

Title: Structure and thermodynamics of water adsorption in NU-1500-Cr

Journal Article · Sat Apr 15 00:00:00 EDT 2023 · Communications Chemistry

DOI:https://doi.org/10.1038/s42004-023-00870-0· OSTI ID:1970078

; Valentine, Mason L.; Chen, Zhijie; Xie, Haomiao; Farha, Omar;

;

Abstract Metal-organic frameworks (MOFs) are a class of materials with diverse chemical and structural properties, and have been shown to effectively adsorb various types of guest molecules. The mechanism of water adsorption in NU-1500-Cr, a high-performance atmospheric water harvesting MOF, is investigated using a combination of molecular dynamics simulations and infrared spectroscopy. Calculations of thermodynamic and dynamical properties of water as a function of relative humidity allow for following the adsorption process from the initial hydration stage to complete filling of the MOF pores. Initial hydration begins at the water molecules that saturate the open Cr ³⁺ sites of the framework, which is then followed by the formation of water chains that extend along the channels connecting the hexagonal pores of the framework. Water present in these channels gradually coalesces and fills the hexagonal pores sequentially after the channels are completely hydrated. The development of hydrogen-bond networks inside the MOF pores as a function of relative humidity is characterized at the molecular level using experimental and computational infrared spectroscopy. A detailed analysis of the OH-stretch vibrational band indicates that the low-frequency tail stems from strongly polarized hydrogen-bonded water molecules, suggesting the presence of some structural disorder in the experimental samples. Strategies for designing efficient water harvesting MOFs are also proposed based on the mechanism of water adsorption in NU-1500-Cr.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0022332; SC0019333; AC02-05CH11231

OSTI ID:: 1970078

Journal Information:: Communications Chemistry, Journal Name: Communications Chemistry Vol. 6 Journal Issue: 1; ISSN 2399-3669

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

References (74)

The Bend+Libration Combination Band Is an Intrinsic, Collective, and Strongly Solute-Dependent Reporter on the Hydrogen Bonding Network of Liquid Water Verma, Pramod Kumar; Kundu, Achintya; Puretz, Matthew S. The Journal of Physical Chemistry B, Vol. 122, Issue 9 https://doi.org/10.1021/acs.jpcb.7b09641	journal	November 2017
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 Modeling of the Vibrational Sum-Frequency Generation Spectrum of Interfacial Water Liang, Chungwen; Jeon, Jonggu; Cho, Minhaeng The Journal of Physical Chemistry Letters, Vol. 10, Issue 5 https://doi.org/10.1021/acs.jpclett.9b00291	journal	February 2019
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
Defective Metal-Organic Frameworks Dissegna, Stefano; Epp, Konstantin; Heinz, Werner R. Advanced Materials, Vol. 30, Issue 37 https://doi.org/10.1002/adma.201704501	journal	January 2018
Assessment of Density Functional Theory in Predicting Interaction Energies between Water and Polycyclic Aromatic Hydrocarbons: from Water on Benzene to Water on Graphene Ajala, Adeayo O.; Voora, Vamsee; Mardirossian, Narbe Journal of Chemical Theory and Computation, Vol. 15, Issue 4 https://doi.org/10.1021/acs.jctc.9b00110	journal	March 2019
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
Hydrogen bonding structure of confined water templated by a metal-organic framework with open metal sites Rieth, Adam J.; Hunter, Kelly M.; Dincă, Mircea Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-12751-z	journal	October 2019
Aperture-Opening Encapsulation of a Transition Metal Catalyst in a Metal–Organic Framework for CO ₂ Hydrogenation Li, Zhehui; Rayder, Thomas M.; Luo, Lianshun Journal of the American Chemical Society, Vol. 140, Issue 26 https://doi.org/10.1021/jacs.8b04047	journal	June 2018
Water adsorption in UiO-66: the importance of defects Ghosh, Pritha; Colón, Yamil J.; Snurr, Randall Q. Chem. Commun., Vol. 50, Issue 77 https://doi.org/10.1039/C4CC04945D	journal	January 2014
Record Atmospheric Fresh Water Capture and Heat Transfer with a Material Operating at the Water Uptake Reversibility Limit Rieth, Adam J.; Yang, Sungwoo; Wang, Evelyn N. ACS Central Science, Vol. 3, Issue 6 https://doi.org/10.1021/acscentsci.7b00186	journal	May 2017
Water adsorption behaviour of CAU-10-H: a thorough investigation of its structure–property relationships Fröhlich, Dominik; Pantatosaki, Evangelia; Kolokathis, Panagiotis D. Journal of Materials Chemistry A, Vol. 4, Issue 30 https://doi.org/10.1039/C6TA01757F	journal	January 2016
Record-Setting Sorbents for Reversible Water Uptake by Systematic Anion Exchanges in Metal–Organic Frameworks Rieth, Adam J.; Wright, Ashley M.; Skorupskii, Grigorii Journal of the American Chemical Society, Vol. 141, Issue 35 https://doi.org/10.1021/jacs.9b06246	journal	August 2019
Four billion people facing severe water scarcity Mekonnen, Mesfin M.; Hoekstra, Arjen Y. Science Advances, Vol. 2, Issue 2 https://doi.org/10.1126/sciadv.1500323	journal	February 2016
Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient Babin, Volodymyr; Leforestier, Claude; Paesani, Francesco Journal of Chemical Theory and Computation, Vol. 9, Issue 12 https://doi.org/10.1021/ct400863t	journal	November 2013
Structural Characterization of Protonated Water Clusters Confined in HZSM-5 Zeolites Hack, John H.; Dombrowski, James P.; Ma, Xinyou Journal of the American Chemical Society, Vol. 143, Issue 27 https://doi.org/10.1021/jacs.1c03205	journal	July 2021
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
A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions Mahoney, Michael W.; Jorgensen, William L. The Journal of Chemical Physics, Vol. 112, Issue 20 https://doi.org/10.1063/1.481505	journal	May 2000
A combined experimental-computational investigation on water adsorption in various ZIFs with the SOD and RHO topologies Gao, Meizhen; Wang, Jing; Rong, Zhenghao RSC Advances, Vol. 8, Issue 69 https://doi.org/10.1039/C8RA08460B	journal	January 2018
Comparison of simple potential functions for simulating liquid water Jorgensen, William L.; Chandrasekhar, Jayaraman; Madura, Jeffry D. The Journal of Chemical Physics, Vol. 79, Issue 2 https://doi.org/10.1063/1.445869	journal	July 1983
Anomalies and Local Structure of Liquid Water from Boiling to the Supercooled Regime as Predicted by the Many-Body MB-pol Model Gartner, Thomas E.; Hunter, Kelly M.; Lambros, Eleftherios The Journal of Physical Chemistry Letters, Vol. 13, Issue 16 https://doi.org/10.1021/acs.jpclett.2c00567	journal	April 2022
Programming MOFs for water sorption: amino-functionalized MIL-125 and UiO-66 for heat transformation and heat storage applications Jeremias, Felix; Lozan, Vasile; Henninger, Stefan K. Dalton Transactions, Vol. 42, Issue 45 https://doi.org/10.1039/c3dt51471d	journal	January 2013
Interaction Models for Water in Relation to Protein Hydration Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F. The Jerusalem Symposia on Quantum Chemistry and Biochemistry https://doi.org/10.1007/978-94-015-7658-1_21	book	January 1981
Analysis of the Water Adsorption Mechanism in Metal–Organic Framework MIL-101(Cr) by Molecular Simulations Fei, Shubo; Alizadeh, Amer; Hsu, Wei-Lun The Journal of Physical Chemistry C, Vol. 125, Issue 48 https://doi.org/10.1021/acs.jpcc.1c06917	journal	November 2021
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Development and testing of a general amber force field Wang, Junmei; Wolf, Romain M.; Caldwell, James W. Journal of Computational Chemistry, Vol. 25, Issue 9 https://doi.org/10.1002/jcc.20035	journal	January 2004
On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice Reddy, Sandeep K.; Straight, Shelby C.; Bajaj, Pushp The Journal of Chemical Physics, Vol. 145, Issue 19 https://doi.org/10.1063/1.4967719	journal	November 2016
A versatile MOF-based trap for heavy metal ion capture and dispersion Peng, Yaguang; Huang, Hongliang; Zhang, Yuxi Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-017-02600-2	journal	January 2018
Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters Babin, Volodymyr; Medders, Gregory R.; Paesani, Francesco Journal of Chemical Theory and Computation, Vol. 10, Issue 4 https://doi.org/10.1021/ct500079y	journal	March 2014
Reticular Access to Highly Porous acs -MOFs with Rigid Trigonal Prismatic Linkers for Water Sorption Chen, Zhijie; Li, Penghao; Zhang, Xuan Journal of the American Chemical Society, Vol. 141, Issue 7 https://doi.org/10.1021/jacs.8b13710	journal	February 2019
Accurate Coulomb-fitting basis sets for H to Rn Weigend, Florian Physical Chemistry Chemical Physics, Vol. 8, Issue 9 https://doi.org/10.1039/b515623h	journal	January 2006
Reticular Chemistry in Action: A Hydrolytically Stable MOF Capturing Twice Its Weight in Adsorbed Water Towsif Abtab, Sk Md; Alezi, Dalal; Bhatt, Prashant M. Chem, Vol. 4, Issue 1 https://doi.org/10.1016/j.chempr.2017.11.005	journal	January 2018
Relationship between structural order and the anomalies of liquid water Errington, Jeffrey R.; Debenedetti, Pablo G. Nature, Vol. 409, Issue 6818 https://doi.org/10.1038/35053024	journal	January 2001
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
Two-Phase Thermodynamic Model for Efficient and Accurate Absolute Entropy of Water from Molecular Dynamics Simulations Lin, Shiang-Tai; Maiti, Prabal K.; Goddard, William A. The Journal of Physical Chemistry B, Vol. 114, Issue 24 https://doi.org/10.1021/jp103120q	journal	June 2010
Rapid Cycling and Exceptional Yield in a Metal-Organic Framework Water Harvester Hanikel, Nikita; Prévot, Mathieu S.; Fathieh, Farhad ACS Central Science, Vol. 5, Issue 10 https://doi.org/10.1021/acscentsci.9b00745	journal	August 2019
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections Chai, Jeng-Da; Head-Gordon, Martin Physical Chemistry Chemical Physics, Vol. 10, Issue 44 https://doi.org/10.1039/b810189b	journal	January 2008
Computational Characterization of Defects in Metal–Organic Frameworks: Spontaneous and Water-Induced Point Defects in ZIF-8 Zhang, Chenyang; Han, Chu; Sholl, David S. The Journal of Physical Chemistry Letters, Vol. 7, Issue 3 https://doi.org/10.1021/acs.jpclett.5b02683	journal	January 2016
The Future of Seawater Desalination: Energy, Technology, and the Environment Elimelech, M.; Phillip, W. A. Science, Vol. 333, Issue 6043 https://doi.org/10.1126/science.1200488	journal	August 2011
Nosé–Hoover chains: The canonical ensemble via continuous dynamics Martyna, Glenn J.; Klein, Michael L.; Tuckerman, Mark The Journal of Chemical Physics, Vol. 97, Issue 4 https://doi.org/10.1063/1.463940	journal	August 1992
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Water adsorption in ideal and defective UiO-66 structures Jajko, Gabriela; Gutiérrez-Sevillano, Juan José; Sławek, Andrzej Microporous and Mesoporous Materials, Vol. 330 https://doi.org/10.1016/j.micromeso.2021.111555	journal	January 2022
Simulating water with rigid non-polarizable models: a general perspective Vega, Carlos; Abascal, Jose L. F. Physical Chemistry Chemical Physics, Vol. 13, Issue 44 https://doi.org/10.1039/c1cp22168j	journal	January 2011
Infrared and Raman Spectroscopy of Liquid Water through “First-Principles” Many-Body Molecular Dynamics Medders, Gregory R.; Paesani, Francesco Journal of Chemical Theory and Computation, Vol. 11, Issue 3 https://doi.org/10.1021/ct501131j	journal	February 2015
Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks Vandichel, M.; Hajek, J.; Ghysels, A. CrystEngComm, Vol. 18, Issue 37 https://doi.org/10.1039/C6CE01027J	journal	January 2016
Packing optimization for automated generation of complex system's initial configurations for molecular dynamics and docking Martínez, José Mario; Martínez, Leandro Journal of Computational Chemistry, Vol. 24, Issue 7 https://doi.org/10.1002/jcc.10216	journal	May 2003
Water Stability and Adsorption in Metal–Organic Frameworks Burtch, Nicholas C.; Jasuja, Himanshu; Walton, Krista S. Chemical Reviews, Vol. 114, Issue 20, p. 10575-10612 https://doi.org/10.1021/cr5002589	journal	September 2014
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
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
Correlation of O-H stretching frequencies and O-H…O hydrogen bond lengths in minerals Libowitzky, Engen Monatshefte für Chemie / Chemical Monthly, Vol. 130, Issue 8 https://doi.org/10.1007/BF03354882	journal	August 1999
Water and Metal–Organic Frameworks: From Interaction toward Utilization Liu, Xinlei; Wang, Xuerui; Kapteijn, Freek Chemical Reviews, Vol. 120, Issue 16 https://doi.org/10.1021/acs.chemrev.9b00746	journal	May 2020
A Chromium Terephthalate-Based Solid with Unusually Large Pore Volumes and Surface Area Ferey, G.; Mellot-Draznieks, C.; Serre, C. Science, Vol. 309, Issue 5743, p. 2040-2042 https://doi.org/10.1126/science.1116275	journal	September 2005
Advancement of sorption-based heat transformation by a metal coating of highly-stable, hydrophilic aluminium fumarate MOF Jeremias, Felix; Fröhlich, Dominik; Janiak, Christoph RSC Adv., Vol. 4, Issue 46 https://doi.org/10.1039/C4RA03794D	journal	January 2014
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
Water of Hydration Dynamics in Minerals Gypsum and Bassanite: Ultrafast 2D IR Spectroscopy of Rocks Yan, Chang; Nishida, Jun; Yuan, Rongfeng Journal of the American Chemical Society, Vol. 138, Issue 30 https://doi.org/10.1021/jacs.6b05589	journal	July 2016
Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases Marenich, Aleksandr V.; Jerome, Steven V.; Cramer, Christopher J. Journal of Chemical Theory and Computation, Vol. 8, Issue 2, p. 527-541 https://doi.org/10.1021/ct200866d	journal	February 2012
The impact of framework flexibility and defects on the water adsorption in CAU-10-H Grenev, Ivan V.; Shubin, Aleksandr A.; Solovyeva, Marina V. Physical Chemistry Chemical Physics, Vol. 23, Issue 37 https://doi.org/10.1039/D1CP03242A	journal	January 2021
Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew Horn, Hans W.; Swope, William C.; Pitera, Jed W. The Journal of Chemical Physics, Vol. 120, Issue 20 https://doi.org/10.1063/1.1683075	journal	May 2004
A New Zirconium Inorganic Building Brick Forming Metal Organic Frameworks with Exceptional Stability Cavka, Jasmina Hafizovic; Jakobsen, Søren; Olsbye, Unni Journal of the American Chemical Society, Vol. 130, Issue 42, p. 13850-13851 https://doi.org/10.1021/ja8057953	journal	October 2008
PACKMOL: A package for building initial configurations for molecular dynamics simulations Martínez, L.; Andrade, R.; Birgin, E. G. Journal of Computational Chemistry, Vol. 30, Issue 13 https://doi.org/10.1002/jcc.21224	journal	October 2009
Water Capture Mechanisms at Zeolitic Imidazolate Framework Interfaces Wagner, Jackson C.; Hunter, Kelly M.; Paesani, Francesco Journal of the American Chemical Society, Vol. 143, Issue 50 https://doi.org/10.1021/jacs.1c09097	journal	December 2021
Design of Hydrophilic Metal Organic Framework Water Adsorbents for Heat Reallocation Cadiau, Amandine; Lee, Ji Sun; Damasceno Borges, Daiane Advanced Materials, Vol. 27, Issue 32 https://doi.org/10.1002/adma.201502418	journal	July 2015
Unraveling the Water Adsorption Mechanism in the Mesoporous MIL-100(Fe) Metal–Organic Framework Mileo, Paulo G. M.; Ho Cho, Kyung; Park, Jaedeuk The Journal of Physical Chemistry C, Vol. 123, Issue 37 https://doi.org/10.1021/acs.jpcc.9b06228	journal	August 2019
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales Thompson, Aidan P.; Aktulga, H. Metin; Berger, Richard Computer Physics Communications, Vol. 271 https://doi.org/10.1016/j.cpc.2021.108171	journal	February 2022
A Roadmap to Sorption-Based Atmospheric Water Harvesting: From Molecular Sorption Mechanism to Sorbent Design and System Optimization Yang, Kaijie; Pan, Tingting; Lei, Qiong Environmental Science & Technology, Vol. 55, Issue 10 https://doi.org/10.1021/acs.est.1c00257	journal	April 2021
Die Berechnung optischer und elektrostatischer Gitterpotentiale Ewald, P. P. Annalen der Physik, Vol. 369, Issue 3 https://doi.org/10.1002/andp.19213690304	journal	January 1921
Water adsorption in MOFs: fundamentals and applications Canivet, Jérôme; Fateeva, Alexandra; Guo, Youmin Chem. Soc. Rev., Vol. 43, Issue 16 https://doi.org/10.1039/C4CS00078A	journal	January 2014
Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties Medders, Gregory R.; Babin, Volodymyr; Paesani, Francesco Journal of Chemical Theory and Computation, Vol. 10, Issue 8 https://doi.org/10.1021/ct5004115	journal	July 2014
Crystalline hydrogen bonding of water molecules confined in a metal-organic framework Bae, Jinhee; Park, Sun Ho; Moon, Dohyun Communications Chemistry, Vol. 5, Issue 1 https://doi.org/10.1038/s42004-022-00666-8	journal	April 2022
Water Dynamics at the Interface in AOT Reverse Micelles Moilanen, David E.; Fenn, Emily E.; Wong, Daryl The Journal of Physical Chemistry B, Vol. 113, Issue 25 https://doi.org/10.1021/jp902004r	journal	June 2009
The missing term in effective pair potentials Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The Journal of Physical Chemistry, Vol. 91, Issue 24 https://doi.org/10.1021/j100308a038	journal	November 1987
Getting the Right Answers for the Right Reasons: Toward Predictive Molecular Simulations of Water with Many-Body Potential Energy Functions Paesani, Francesco Accounts of Chemical Research, Vol. 49, Issue 9 https://doi.org/10.1021/acs.accounts.6b00285	journal	August 2016
Science and technology for water purification in the coming decades Shannon, Mark A.; Bohn, Paul W.; Elimelech, Menachem Nature, Vol. 452, Issue 7185, p. 301-310 https://doi.org/10.1038/nature06599	journal	March 2008
Simulation Meets Experiment: Unraveling the Properties of Water in Metal–Organic Frameworks through Vibrational Spectroscopy Hunter, Kelly M.; Wagner, Jackson C.; Kalaj, Mark The Journal of Physical Chemistry C, Vol. 125, Issue 22 https://doi.org/10.1021/acs.jpcc.1c03145	journal	May 2021

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