Degradation of chemical agents using metal-organic framework compositions

Sava Gallis, Dorina F.; Tucker, Mark D.; Kinnan, Mark K.; Greathouse, Jeffery A.

Degradation of chemical agents using metal-organic framework compositions

Patent · 03 August 2021

OSTI ID:1840300

Sava Gallis, Dorina F.; Tucker, Mark D.; Kinnan, Mark K.; Greathouse, Jeffery A.

The present invention relates to a metal-organic framework composition, as well as constructs and methods thereof. In one particular example, the composition is employed to degrade a chemical agent in a non-aqueous environment.

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Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

DOE Contract Number:: NA0003525

Assignee:: National Technology & Engineering Solutions of Sandia, LLC (Albuquerque, NM)

Patent Number(s):: 11,077,327

Application Number:: 16/201,224

OSTI ID:: 1840300

Country of Publication:: United States

Language:: English

References (52)

Effect of Benzoic Acid as a Modulator in the Structure of UiO-66: An Experimental and Computational Study Atzori, Cesare; Shearer, Greig C.; Maschio, Lorenzo The Journal of Physical Chemistry C, Vol. 121, Issue 17 https://doi.org/10.1021/acs.jpcc.7b00483	journal	April 2017
Decontamination of Paraoxon and Parathion on Sensitive Equipment Materials by Catalytic Methanolysis Blinov, Vladimir; Volchek, Konstantin; Kuang, Wenxing Industrial & Engineering Chemistry Research, Vol. 53, Issue 36 https://doi.org/10.1021/ie502427y	journal	August 2014
Efficient MOF-based degradation of organophosphorus compounds in non-aqueous environments Sava Gallis, Dorina F.; Harvey, Jacob A.; Pearce, Charles J. Journal of Materials Chemistry A, Vol. 6, Issue 7 https://doi.org/10.1039/C7TA10794C	journal	January 2018
J-ICE : a new Jmol interface for handling and visualizing crystallographic and electronic properties Canepa, Pieremanuele; Hanson, Robert M.; Ugliengo, Piero Journal of Applied Crystallography, Vol. 44, Issue 1 https://doi.org/10.1107/S0021889810049411	journal	December 2010
Cerium(IV) vs Zirconium(IV) Based Metal–Organic Frameworks for Detoxification of a Nerve Agent Islamoglu, Timur; Atilgan, Ahmet; Moon, Su-Young Chemistry of Materials, Vol. 29, Issue 7 https://doi.org/10.1021/acs.chemmater.6b04835	journal	March 2017
Tailoring the Adsorption and Reaction Chemistry of the Metal–Organic Frameworks UiO-66, UiO-66-NH ₂ , and HKUST-1 via the Incorporation of Molecular Guests Ploskonka, Ann M.; DeCoste, Jared B. ACS Applied Materials & Interfaces, Vol. 9, Issue 25 https://doi.org/10.1021/acsami.7b06274	journal	June 2017
Update 1 of: Destruction and Detection of Chemical Warfare Agents Jang, Yoon Jeong; Kim, Kibong; Tsay, Olga G. Chemical Reviews, Vol. 115, Issue 24 https://doi.org/10.1021/acs.chemrev.5b00402	journal	December 2015
A density-functional study of the adsorption of methane-thiol on the (111) surfaces of the Ni-group metals: II. Vibrational spectroscopy Karhánek, David; Bučko, Tomáš; Hafner, Jürgen Journal of Physics: Condensed Matter, Vol. 22, Issue 26 https://doi.org/10.1088/0953-8984/22/26/265006	journal	June 2010
Billion-fold Acceleration of the Methanolysis of Paraoxon Promoted by La(OTf)₃ in Methanol Tsang, Josephine S.; Neverov, Alexei A.; Brown, R. S. Journal of the American Chemical Society, Vol. 125, Issue 25 https://doi.org/10.1021/ja034979a	journal	May 2003
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
Ultra-Fast Degradation of Chemical Warfare Agents Using MOF-Nanofiber Kebabs Zhao, Junjie; Lee, Dennis T.; Yaga, Robert W. Angewandte Chemie International Edition, Vol. 55, Issue 42 https://doi.org/10.1002/anie.201606656	journal	October 2016
Mechanism of the reaction of sarin with methanol in the presence of amines Weinberger, M. A.; Greenhalgh, R.; Lutley, P. M. Canadian Journal of Chemistry, Vol. 48, Issue 9 https://doi.org/10.1139/v70-224	journal	May 1970
MOFabric: Electrospun Nanofiber Mats from PVDF/UiO-66-NH ₂ for Chemical Protection and Decontamination Lu, Annie Xi; McEntee, Monica; Browe, Matthew A. ACS Applied Materials & Interfaces, Vol. 9, Issue 15 https://doi.org/10.1021/acsami.7b01621	journal	April 2017
Destruction of chemical warfare agents using metal–organic frameworks Mondloch, Joseph E.; Katz, Michael J.; Isley III, William C. Nature Materials, Vol. 14, Issue 5 https://doi.org/10.1038/nmat4238	journal	March 2015
Tailoring the Pore Size and Functionality of UiO-Type Metal–Organic Frameworks for Optimal Nerve Agent Destruction Peterson, Gregory W.; Moon, Su-Young; Wagner, George W. Inorganic Chemistry, Vol. 54, Issue 20 https://doi.org/10.1021/acs.inorgchem.5b01867	journal	October 2015
Multifunctional, Tunable Metal–Organic Framework Materials Platform for Bioimaging Applications Sava Gallis, Dorina F.; Rohwer, Lauren E. S.; Rodriguez, Mark A. ACS Applied Materials & Interfaces, Vol. 9, Issue 27 https://doi.org/10.1021/acsami.7b05859	journal	June 2017
Chemical Warfare Agents Detoxification Properties of Zirconium Metal–Organic Frameworks by Synergistic Incorporation of Nucleophilic and Basic Sites Gil-San-Millan, Rodrigo; López-Maya, Elena; Hall, Morgan ACS Applied Materials & Interfaces, Vol. 9, Issue 28 https://doi.org/10.1021/acsami.7b06341	journal	July 2017
Catalytic “MOF-Cloth” Formed via Directed Supramolecular Assembly of UiO-66-NH ₂ Crystals on Atomic Layer Deposition-Coated Textiles for Rapid Degradation of Chemical Warfare Agent Simulants Lee, Dennis T.; Zhao, Junjie; Peterson, Gregory W. Chemistry of Materials, Vol. 29, Issue 11 https://doi.org/10.1021/acs.chemmater.7b00949	journal	May 2017
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
Catalytic Solvolytic and Hydrolytic Degradation of Toxic Methyl Paraoxon with La(catecholate)-Functionalized Porous Organic Polymers Totten, Ryan K.; Weston, Mitchell H.; Park, Jin Kuen ACS Catalysis, Vol. 3, Issue 7 https://doi.org/10.1021/cs4001738	journal	June 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
Zr-based metal–organic frameworks: design, synthesis, structure, and applications Bai, Yan; Dou, Yibo; Xie, Lin-Hua Chemical Society Reviews, Vol. 45, Issue 8 https://doi.org/10.1039/C5CS00837A	journal	January 2016
Disclosing the Complex Structure of UiO-66 Metal Organic Framework: A Synergic Combination of Experiment and Theory Valenzano, Loredana; Civalleri, Bartolomeo; Chavan, Sachin Chemistry of Materials, Vol. 23, Issue 7, p. 1700-1718 https://doi.org/10.1021/cm1022882	journal	April 2011
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/PhysRevLett.100.136406	journal	April 2008
Decontamination of chemical warfare agents Yang, Yu Chu; Baker, James A.; Ward, J. Richard Chemical Reviews, Vol. 92, Issue 8 https://doi.org/10.1021/cr00016a003	journal	December 1992
Definitive Molecular Level Characterization of Defects in UiO-66 Crystals Trickett, Christopher A.; Gagnon, Kevin J.; Lee, Seungkyu Angewandte Chemie International Edition, Vol. 54, Issue 38 https://doi.org/10.1002/anie.201505461	journal	August 2015
Hydrolysis of phosphatidylcholine by cerium(IV) releases significant amounts of choline and inorganic phosphate at lysosomal pH Kassai, Miki; Teopipithaporn, Rawin; Grant, Kathryn B. Journal of Inorganic Biochemistry, Vol. 105, Issue 2 https://doi.org/10.1016/j.jinorgbio.2010.11.007	journal	February 2011
Ab initio calculation of phonon dispersions in semiconductors Giannozzi, Paolo; de Gironcoli, Stefano; Pavone, Pasquale Physical Review B, Vol. 43, Issue 9 https://doi.org/10.1103/PhysRevB.43.7231	journal	March 1991
Textile/Metal-Organic-Framework Composites as Self-Detoxifying Filters for Chemical-Warfare Agents López-Maya, Elena; Montoro, Carmen; Rodríguez-Albelo, L. Marleny Angewandte Chemie International Edition, Vol. 54, Issue 23 https://doi.org/10.1002/anie.201502094	journal	May 2015
Effective, Facile, and Selective Hydrolysis of the Chemical Warfare Agent VX Using Zr ₆ -Based Metal–Organic Frameworks Moon, Su-Young; Wagner, George W.; Mondloch, Joseph E. Inorganic Chemistry, Vol. 54, Issue 22 https://doi.org/10.1021/acs.inorgchem.5b01813	journal	October 2015
Exploiting parameter space in MOFs: a 20-fold enhancement of phosphate-ester hydrolysis with UiO-66-NH ₂ Katz, Michael J.; Moon, Su-Young; Mondloch, Joseph E. Chemical Science, Vol. 6, Issue 4 https://doi.org/10.1039/C4SC03613A	journal	January 2015
Metal–organic frameworks for the removal of toxic industrial chemicals and chemical warfare agents Bobbitt, N. Scott; Mendonca, Matthew L.; Howarth, Ashlee J. Chemical Society Reviews, Vol. 46, Issue 11 https://doi.org/10.1039/C7CS00108H	journal	January 2017
Dynamic acidity in defective UiO-66 Ling, Sanliang; Slater, Ben Chemical Science, Vol. 7, Issue 7 https://doi.org/10.1039/C5SC04953A	journal	January 2016
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
Reaction Mechanism of Nerve-Agent Decomposition with Zr-Based Metal Organic Frameworks Troya, Diego The Journal of Physical Chemistry C, Vol. 120, Issue 51 https://doi.org/10.1021/acs.jpcc.6b10530	journal	December 2016
Extension of the Universal Force Field to Metal–Organic Frameworks Addicoat, Matthew A.; Vankova, Nina; Akter, Ismot Farjana Journal of Chemical Theory and Computation, Vol. 10, Issue 2 https://doi.org/10.1021/ct400952t	journal	January 2014
Sub-Equimolar Hydrolysis and Condensation of Organophosphates Alam, Todd M.; Kinnan, Mark K.; Wilson, Brendan W. ChemistrySelect, Vol. 1, Issue 11 https://doi.org/10.1002/slct.201600498	journal	July 2016
Charge equilibration for molecular dynamics simulations Rappe, Anthony K.; Goddard, William A. The Journal of Physical Chemistry, Vol. 95, Issue 8 https://doi.org/10.1021/j100161a070	journal	April 1991
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
Simple and Compelling Biomimetic Metal-Organic Framework Catalyst for the Degradation of Nerve Agent Simulants Katz, Michael J.; Mondloch, Joseph E.; Totten, Ryan K. Angewandte Chemie International Edition, Vol. 53, Issue 2, p. 497-501 https://doi.org/10.1002/anie.201307520	journal	November 2013
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
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
Catalytic Decomposition of Simulants for Chemical Warfare V Agents: Highly Efficient Catalysis of the Methanolysis of Phosphonothioate Esters Melnychuk, Stephanie A.; Neverov, Alexei A.; Brown, R. Stan Angewandte Chemie International Edition, Vol. 45, Issue 11 https://doi.org/10.1002/anie.200503182	journal	March 2006
Vibrational and dielectric properties of C ₆₀ from density‐functional perturbation theory Giannozzi, Paolo; Baroni, Stefano The Journal of Chemical Physics, Vol. 100, Issue 11 https://doi.org/10.1063/1.466753	journal	June 1994
Biocompatible MOFs with high absolute quantum yield for bioimaging in the second near infrared window Sava Gallis, Dorina F.; Butler, Kimberly S.; Rohwer, Lauren E. S. CrystEngComm, Vol. 20, Issue 39 https://doi.org/10.1039/C8CE00909K	journal	January 2018
Gel-based morphological design of zirconium metal–organic frameworks Bueken, Bart; Van Velthoven, Niels; Willhammar, Tom Chemical Science, Vol. 8, Issue 5 https://doi.org/10.1039/C6SC05602D	journal	January 2017
Effect of the damping function in dispersion corrected density functional theory Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars Journal of Computational Chemistry, Vol. 32, Issue 7 https://doi.org/10.1002/jcc.21759	journal	March 2011
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
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
Presence versus Proximity: The Role of Pendant Amines in the Catalytic Hydrolysis of a Nerve Agent Simulant Islamoglu, Timur; Ortuño, Manuel A.; Proussaloglou, Emmanuel Angewandte Chemie International Edition, Vol. 57, Issue 7 https://doi.org/10.1002/anie.201712645	journal	January 2018
Mechanism and Kinetics for Reaction of the Chemical Warfare Agent Simulant, DMMP( g ), with Zirconium(IV) MOFs: An Ultrahigh-Vacuum and DFT Study Wang, G.; Sharp, C.; Plonka, A. M. The Journal of Physical Chemistry C, Vol. 121, Issue 21 https://doi.org/10.1021/acs.jpcc.7b00070	journal	May 2017
Phonons and related crystal properties from density-functional perturbation theory Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea Reviews of Modern Physics, Vol. 73, Issue 2 https://doi.org/10.1103/RevModPhys.73.515	journal	July 2001

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