Degradation of chemical agents using metal-organic framework compositions

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

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Title: Degradation of chemical agents using metal-organic framework compositions

Abstract

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.

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

Issue Date:: Tue Aug 03 00:00:00 EDT 2021

Research Org.:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1840300

Patent Number(s):: 11077327

Application Number:: 16/201,224

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

Patent Classifications (CPCs):: A - HUMAN NECESSITIES A62 - LIFE-SAVING A62D - CHEMICAL MEANS FOR EXTINGUISHING FIRES OR FOR COMBATING OR PROTECTING AGAINST HARMFUL CHEMICAL AGENTS

B - PERFORMING OPERATIONS B01 - PHYSICAL OR CHEMICAL PROCESSES OR APPARATUS IN GENERAL B01J - CHEMICAL OR PHYSICAL PROCESSES, e.g. CATALYSIS OR COLLOID CHEMISTRY

Show more

A - HUMAN NECESSITIES A62 - LIFE-SAVING A62D - CHEMICAL MEANS FOR EXTINGUISHING FIRES OR FOR COMBATING OR PROTECTING AGAINST HARMFUL CHEMICAL AGENTS
A62D2101/02 - Chemical warfare substances, e.g. cholinesterase inhibitors
A62D2101/26 - containing nitrogen or phosphorus
A62D3/30 - by reacting with chemical agents
A62D3/35 - by hydrolysis

B - PERFORMING OPERATIONS B01 - PHYSICAL OR CHEMICAL PROCESSES OR APPARATUS IN GENERAL B01J - CHEMICAL OR PHYSICAL PROCESSES, e.g. CATALYSIS OR COLLOID CHEMISTRY
B01J2531/0216 - Bi- or polynuclear complexes, i.e. comprising two or more metal coordination centres, without metal-metal bonds, e.g. Cp
B01J2531/36 - Yttrium
B01J2531/38 - Lanthanides other than lanthanum
B01J2531/48 - Zirconium
B01J31/1691 - {Coordination polymers, e.g. metal-organic frameworks [MOF]
B01J31/2239 - {Bridging ligands, e.g. OAc in Cr2

Show less

DOE Contract Number:: NA0003525

Resource Type:: Patent

Resource Relation:: Patent File Date: 11/27/2018

Country of Publication:: United States

Language:: English

Citation Formats


                    Sava Gallis, Dorina F., Tucker, Mark D., Kinnan, Mark K., and Greathouse, Jeffery A. Degradation of chemical agents using metal-organic framework compositions.  United States: N. p., 2021. 
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                    Sava Gallis, Dorina F., Tucker, Mark D., Kinnan, Mark K., & Greathouse, Jeffery A. Degradation of chemical agents using metal-organic framework compositions.  United States.

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                    Sava Gallis, Dorina F., Tucker, Mark D., Kinnan, Mark K., and Greathouse, Jeffery A. Tue .  
        "Degradation of chemical agents using metal-organic framework compositions".  United States.  https://www.osti.gov/servlets/purl/1840300.

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@article{osti_1840300,

  title        = {Degradation of chemical agents using metal-organic framework compositions},

  author       = {Sava Gallis, Dorina F. and Tucker, Mark D. and Kinnan, Mark K. and Greathouse, Jeffery A.},

  abstractNote = {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.},

  doi          = {},

  journal      = {},
number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Aug 03 00:00:00 EDT 2021},

  month        = {Tue Aug 03 00:00:00 EDT 2021}

}

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Estimation of Conductivity for Nanoporous Materials
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Method of purifying isosaccharinate
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Rai, Dhanpat; Moore, Robert C.; Tucker, Mark D.
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Catalytic Decomposition of Simulants for Chemical Warfare V Agents: Highly Efficient Catalysis of the Methanolysis of Phosphonothioate Esters
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Melnychuk, Stephanie A.; Neverov, Alexei A.; Brown, R. Stan
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Efficient MOF-based degradation of organophosphorus compounds in non-aqueous environments
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MOFabric: Electrospun Nanofiber Mats from PVDF/UiO-66-NH ₂ for Chemical Protection and Decontamination
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Lu, Annie Xi; McEntee, Monica; Browe, Matthew A.
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patent, October 2007

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US Patent Document 7,282,470
URL: https://image-ppubs.uspto.gov/dirsearch-public/print/downloadPdf/7282470

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

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Dynamic acidity in defective UiO-66
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Ling, Sanliang; Slater, Ben
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journal, December 1992

Yang, Yu Chu; Baker, James A.; Ward, J. Richard
Chemical Reviews, Vol. 92, Issue 8
https://doi.org/10.1021/cr00016a003

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Title: Degradation of chemical agents using metal-organic framework compositions

Abstract

Citation Formats

Mechanism of the reaction of sarin with methanol in the presence of amines journal, May 1970

Extension of the Universal Force Field to Metal–Organic Frameworks journal, January 2014

Method for the capture and storage of waste patent, January 2017

Projector augmented-wave method journal, December 1994

Metal-organic frameworks for adsorption and separation of noble gases patent, May 2017

Update 1 of: Destruction and Detection of Chemical Warfare Agents journal, December 2015

Decontamination formulation with additive for enhanced mold remediation patent, February 2010

Cerium(IV) vs Zirconium(IV) Based Metal–Organic Frameworks for Detoxification of a Nerve Agent journal, March 2017

Catalytic Solvolytic and Hydrolytic Degradation of Toxic Methyl Paraoxon with La(catecholate)-Functionalized Porous Organic Polymers journal, June 2013

A density-functional study of the adsorption of methane-thiol on the (111) surfaces of the Ni-group metals: II. Vibrational spectroscopy journal, June 2010

Textile/Metal-Organic-Framework Composites as Self-Detoxifying Filters for Chemical-Warfare Agents journal, May 2015

The Chemistry and Applications of Metal-Organic Frameworks journal, August 2013

Charge equilibration for molecular dynamics simulations journal, April 1991

Enhanced toxic cloud knockdown spray system for decontamination applications patent, September 2011

Pelletized Molecular Sieves and Method of Making Molecular Sieves patent-application, May 2013

Metal–organic frameworks for the removal of toxic industrial chemicals and chemical warfare agents journal, January 2017

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal, April 2010

Effect of Benzoic Acid as a Modulator in the Structure of UiO-66: An Experimental and Computational Study journal, April 2017

Vibrational and dielectric properties of C 60 from density‐functional perturbation theory journal, June 1994

Biocompatible MOFs with high absolute quantum yield for bioimaging in the second near infrared window journal, January 2018

System and method for the capture and storage of waste patent, October 2015

Highly concentrated foam formulation for blast mitigation patent, December 2010

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces journal, April 2008

Nanoparticle entrapment of materials patent, July 2015

Decontamination formulations for disinfection and sterilization patent, September 2007

Sub-Equimolar Hydrolysis and Condensation of Organophosphates journal, July 2016

Metal-organic framework electrodes for sodium ion batteries patent-application, February 2018

Hydrolysis of phosphatidylcholine by cerium(IV) releases significant amounts of choline and inorganic phosphate at lysosomal pH journal, February 2011

A New Zirconium Inorganic Building Brick Forming Metal Organic Frameworks with Exceptional Stability journal, October 2008

Reactive formulations for a neutralization of toxic industrial chemicals patent, October 2006

Apatite sequestration of technetium patent, September 2016

Reduced weight decontamination formulation utilizing a solid peracid compound for neutralization of chemical and biological warfare agents patent, September 2011

Disclosing the Complex Structure of UiO-66 Metal Organic Framework: A Synergic Combination of Experiment and Theory journal, April 2011

Nanoparticle entrapment of materials patent, April 2014

Kit systems for granulated decontamination formulations patent, July 2010

Presence versus Proximity: The Role of Pendant Amines in the Catalytic Hydrolysis of a Nerve Agent Simulant journal, January 2018

Simple and Compelling Biomimetic Metal-Organic Framework Catalyst for the Degradation of Nerve Agent Simulants journal, November 2013

Effect of the damping function in dispersion corrected density functional theory journal, March 2011

Effective, Facile, and Selective Hydrolysis of the Chemical Warfare Agent VX Using Zr 6 -Based Metal–Organic Frameworks journal, October 2015

Enhanced formulations for neutralization of chemical, biological and industrial toxants patent, June 2008

Billion-fold Acceleration of the Methanolysis of Paraoxon Promoted by La(OTf)3 in Methanol journal, May 2003

Mechanism and Kinetics for Reaction of the Chemical Warfare Agent Simulant, DMMP( g ), with Zirconium(IV) MOFs: An Ultrahigh-Vacuum and DFT Study journal, May 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 journal, May 2017

Concentrated formulations and methods for neutralizing chemical and biological toxants patent, April 2004

Densified waste form and method for forming patent, May 2016

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Phonons and related crystal properties from density-functional perturbation theory journal, July 2001

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal, May 1994

Chemical Warfare Agents Detoxification Properties of Zirconium Metal–Organic Frameworks by Synergistic Incorporation of Nucleophilic and Basic Sites journal, July 2017

Granulated decontamination formulations patent, October 2007

Zr-based metal–organic frameworks: design, synthesis, structure, and applications journal, January 2016

Strippable containment and decontamination coating composition and method of use patent, April 2009

Definitive Molecular Level Characterization of Defects in UiO-66 Crystals journal, August 2015

Reduced weight decontamination formulation for neutralization of chemical and biological warfare agents patent, June 2014

Ab initiomolecular dynamics for liquid metals journal, January 1993

Multifunctional, Tunable Metal–Organic Framework Materials Platform for Bioimaging Applications journal, June 2017

Apatite sequestration of selenium patent, September 2016

Ab initio calculation of phonon dispersions in semiconductors journal, March 1991

Reaction Mechanism of Nerve-Agent Decomposition with Zr-Based Metal Organic Frameworks journal, December 2016

Densified waste form and method for forming patent, August 2015

Destruction of chemical warfare agents using metal–organic frameworks journal, March 2015

Ultra-Fast Degradation of Chemical Warfare Agents Using MOF-Nanofiber Kebabs journal, October 2016

Tailoring the Pore Size and Functionality of UiO-Type Metal–Organic Frameworks for Optimal Nerve Agent Destruction journal, October 2015

Enhanced toxic cloud knockdown spray system for decontamination applications patent, August 2012

Tunable photoluminescent metal-organic-frameworks and method of making the same patent, August 2017

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Decontamination of Paraoxon and Parathion on Sensitive Equipment Materials by Catalytic Methanolysis journal, August 2014

J-ICE : a new Jmol interface for handling and visualizing crystallographic and electronic properties journal, December 2010

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 journal, June 2017

Formulations for neutralization of chemical and biological toxants patent, May 2003

Estimation of Conductivity for Nanoporous Materials patent-application, June 2016

Method of purifying isosaccharinate patent, September 2010

Catalytic Decomposition of Simulants for Chemical Warfare V Agents: Highly Efficient Catalysis of the Methanolysis of Phosphonothioate Esters journal, March 2006

Efficient MOF-based degradation of organophosphorus compounds in non-aqueous environments journal, January 2018

Exploiting parameter space in MOFs: a 20-fold enhancement of phosphate-ester hydrolysis with UiO-66-NH 2 journal, January 2015

Shaped fiber composites patent, December 2017

MOFabric: Electrospun Nanofiber Mats from PVDF/UiO-66-NH 2 for Chemical Protection and Decontamination journal, April 2017

Mechanism of the reaction of sarin with methanol in the presence of amines
journal, May 1970

Extension of the Universal Force Field to Metal–Organic Frameworks
journal, January 2014

Method for the capture and storage of waste
patent, January 2017

Projector augmented-wave method
journal, December 1994

Metal-organic frameworks for adsorption and separation of noble gases
patent, May 2017

Update 1 of: Destruction and Detection of Chemical Warfare Agents
journal, December 2015

Decontamination formulation with additive for enhanced mold remediation
patent, February 2010

Cerium(IV) vs Zirconium(IV) Based Metal–Organic Frameworks for Detoxification of a Nerve Agent
journal, March 2017

Catalytic Solvolytic and Hydrolytic Degradation of Toxic Methyl Paraoxon with La(catecholate)-Functionalized Porous Organic Polymers
journal, June 2013

A density-functional study of the adsorption of methane-thiol on the (111) surfaces of the Ni-group metals: II. Vibrational spectroscopy
journal, June 2010

Textile/Metal-Organic-Framework Composites as Self-Detoxifying Filters for Chemical-Warfare Agents
journal, May 2015

The Chemistry and Applications of Metal-Organic Frameworks
journal, August 2013

Charge equilibration for molecular dynamics simulations
journal, April 1991

Enhanced toxic cloud knockdown spray system for decontamination applications
patent, September 2011

Pelletized Molecular Sieves and Method of Making Molecular Sieves
patent-application, May 2013

Metal–organic frameworks for the removal of toxic industrial chemicals and chemical warfare agents
journal, January 2017

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

Effect of Benzoic Acid as a Modulator in the Structure of UiO-66: An Experimental and Computational Study
journal, April 2017

Vibrational and dielectric properties of C ₆₀ from density‐functional perturbation theory
journal, June 1994

Biocompatible MOFs with high absolute quantum yield for bioimaging in the second near infrared window
journal, January 2018

System and method for the capture and storage of waste
patent, October 2015

Highly concentrated foam formulation for blast mitigation
patent, December 2010

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008

Nanoparticle entrapment of materials
patent, July 2015

Decontamination formulations for disinfection and sterilization
patent, September 2007

Sub-Equimolar Hydrolysis and Condensation of Organophosphates
journal, July 2016

Metal-organic framework electrodes for sodium ion batteries
patent-application, February 2018

Hydrolysis of phosphatidylcholine by cerium(IV) releases significant amounts of choline and inorganic phosphate at lysosomal pH
journal, February 2011

A New Zirconium Inorganic Building Brick Forming Metal Organic Frameworks with Exceptional Stability
journal, October 2008

Reactive formulations for a neutralization of toxic industrial chemicals
patent, October 2006

Apatite sequestration of technetium
patent, September 2016

Reduced weight decontamination formulation utilizing a solid peracid compound for neutralization of chemical and biological warfare agents
patent, September 2011

Disclosing the Complex Structure of UiO-66 Metal Organic Framework: A Synergic Combination of Experiment and Theory
journal, April 2011

Nanoparticle entrapment of materials
patent, April 2014

Kit systems for granulated decontamination formulations
patent, July 2010

Presence versus Proximity: The Role of Pendant Amines in the Catalytic Hydrolysis of a Nerve Agent Simulant
journal, January 2018

Simple and Compelling Biomimetic Metal-Organic Framework Catalyst for the Degradation of Nerve Agent Simulants
journal, November 2013

Effect of the damping function in dispersion corrected density functional theory
journal, March 2011

Effective, Facile, and Selective Hydrolysis of the Chemical Warfare Agent VX Using Zr ₆ -Based Metal–Organic Frameworks
journal, October 2015

Enhanced formulations for neutralization of chemical, biological and industrial toxants
patent, June 2008

Billion-fold Acceleration of the Methanolysis of Paraoxon Promoted by La(OTf)₃ in Methanol
journal, May 2003

Mechanism and Kinetics for Reaction of the Chemical Warfare Agent Simulant, DMMP( g ), with Zirconium(IV) MOFs: An Ultrahigh-Vacuum and DFT Study
journal, May 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
journal, May 2017

Concentrated formulations and methods for neutralizing chemical and biological toxants
patent, April 2004

Densified waste form and method for forming
patent, May 2016

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Phonons and related crystal properties from density-functional perturbation theory
journal, July 2001

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994

Chemical Warfare Agents Detoxification Properties of Zirconium Metal–Organic Frameworks by Synergistic Incorporation of Nucleophilic and Basic Sites
journal, July 2017

Granulated decontamination formulations
patent, October 2007

Zr-based metal–organic frameworks: design, synthesis, structure, and applications
journal, January 2016

Strippable containment and decontamination coating composition and method of use
patent, April 2009

Definitive Molecular Level Characterization of Defects in UiO-66 Crystals
journal, August 2015

Reduced weight decontamination formulation for neutralization of chemical and biological warfare agents
patent, June 2014

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Multifunctional, Tunable Metal–Organic Framework Materials Platform for Bioimaging Applications
journal, June 2017

Apatite sequestration of selenium
patent, September 2016

Ab initio calculation of phonon dispersions in semiconductors
journal, March 1991

Reaction Mechanism of Nerve-Agent Decomposition with Zr-Based Metal Organic Frameworks
journal, December 2016

Densified waste form and method for forming
patent, August 2015

Destruction of chemical warfare agents using metal–organic frameworks
journal, March 2015

Ultra-Fast Degradation of Chemical Warfare Agents Using MOF-Nanofiber Kebabs
journal, October 2016

Tailoring the Pore Size and Functionality of UiO-Type Metal–Organic Frameworks for Optimal Nerve Agent Destruction
journal, October 2015

Enhanced toxic cloud knockdown spray system for decontamination applications
patent, August 2012

Tunable photoluminescent metal-organic-frameworks and method of making the same
patent, August 2017

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Decontamination of Paraoxon and Parathion on Sensitive Equipment Materials by Catalytic Methanolysis
journal, August 2014

J-ICE : a new Jmol interface for handling and visualizing crystallographic and electronic properties
journal, December 2010

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
journal, June 2017

Formulations for neutralization of chemical and biological toxants
patent, May 2003

Estimation of Conductivity for Nanoporous Materials
patent-application, June 2016

Method of purifying isosaccharinate
patent, September 2010

Catalytic Decomposition of Simulants for Chemical Warfare V Agents: Highly Efficient Catalysis of the Methanolysis of Phosphonothioate Esters
journal, March 2006

Efficient MOF-based degradation of organophosphorus compounds in non-aqueous environments
journal, January 2018

Exploiting parameter space in MOFs: a 20-fold enhancement of phosphate-ester hydrolysis with UiO-66-NH ₂
journal, January 2015

Shaped fiber composites
patent, December 2017

MOFabric: Electrospun Nanofiber Mats from PVDF/UiO-66-NH ₂ for Chemical Protection and Decontamination
journal, April 2017

Decontamination formulation with sorbent additive
patent, October 2007

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Dynamic acidity in defective UiO-66
journal, January 2016