Nanoconfinement and mass transport in metal–organic frameworks

Sharp, Conor H.; Bukowski, Brandon C.; Li, Hongyu; Johnson, Eric M.; Ilic, Stefan; Morris, Amanda J.; Gersappe, Dilip; Snurr, Randall Q.; Morris, John R.

doi:10.1039/D1CS00558H

Title: Nanoconfinement and mass transport in metal–organic frameworks

Abstract

A comprehensive review of pioneering experimental and computational methods for exploring molecular transport in metal–organic frameworks.

Authors:

^[1];

^[2]; Li, Hongyu ^[3]; Johnson, Eric M. ^[4]; Ilic, Stefan ^[4];

^[4]; Gersappe, Dilip ^[3];

^[2];

^[4]

National Research Council Associateship Program and Electronic Science and Technology Division, U.S. Naval Research Laboratory, Washington, DC 20375, USA
Department of Chemical and Biological Engineering, Northwestern University, Evanston, Illinois 60208, USA
Department of Materials Science and Chemical Engineering, Stony Brook University, Stony Brook, New York 11794, USA
Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA

Publication Date:: 2021-10-18

Sponsoring Org.:: USDOE

OSTI Identifier:: 1822516

Grant/Contract Number:: SC0012445

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Chemical Society Reviews

Additional Journal Information:: Journal Name: Chemical Society Reviews Journal Volume: 50 Journal Issue: 20; Journal ID: ISSN 0306-0012

Publisher:: Royal Society of Chemistry (RSC)

Country of Publication:: United Kingdom

Language:: English

Citation Formats


                    Sharp, Conor H., Bukowski, Brandon C., Li, Hongyu, Johnson, Eric M., Ilic, Stefan, Morris, Amanda J., Gersappe, Dilip, Snurr, Randall Q., and Morris, John R. Nanoconfinement and mass transport in metal–organic frameworks.  United Kingdom: N. p., 2021. 
Web.  doi:10.1039/D1CS00558H.

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                    Sharp, Conor H., Bukowski, Brandon C., Li, Hongyu, Johnson, Eric M., Ilic, Stefan, Morris, Amanda J., Gersappe, Dilip, Snurr, Randall Q., & Morris, John R. Nanoconfinement and mass transport in metal–organic frameworks.  United Kingdom.  https://doi.org/10.1039/D1CS00558H

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                    Sharp, Conor H., Bukowski, Brandon C., Li, Hongyu, Johnson, Eric M., Ilic, Stefan, Morris, Amanda J., Gersappe, Dilip, Snurr, Randall Q., and Morris, John R. Mon .  
"Nanoconfinement and mass transport in metal–organic frameworks".  United Kingdom.  https://doi.org/10.1039/D1CS00558H.

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@article{osti_1822516,

  title        = {Nanoconfinement and mass transport in metal–organic frameworks},

  author       = {Sharp, Conor H. and Bukowski, Brandon C. and Li, Hongyu and Johnson, Eric M. and Ilic, Stefan and Morris, Amanda J. and Gersappe, Dilip and Snurr, Randall Q. and Morris, John R.},

  abstractNote = {A comprehensive review of pioneering experimental and computational methods for exploring molecular transport in metal–organic frameworks.},

  doi          = {10.1039/D1CS00558H},

  journal      = {Chemical Society Reviews},

  number       = 20,

  volume       = 50,

  place        = {United Kingdom},

  year         = {2021},

  month        = {10}

}

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Yu, Liang; Dong, Xinglong; Gong, Qihan
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Citation Formats

Double-slit photoelectron interference in strong-field ionization of the neon dimer journal, January 2019

NMR imaging and diffusion journal, March 2021

Analysis of electrocatalytic metal-organic frameworks journal, March 2020

Independent Quantification of Electron and Ion Diffusion in Metallocene-Doped Metal–Organic Frameworks Thin Films journal, July 2019

A Strategy for Trapping Molecular Guests in MOF-5 Utilizing Surface-Capping Groups journal, October 2019

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Transport Diffusivity of CO2 in the Highly Flexible Metal-Organic Framework MIL-53(Cr) journal, September 2009

Extension of the Transferable Potentials for Phase Equilibria Force Field to Dimethylmethyl Phosphonate, Sarin, and Soman journal, July 2009

Metal-organic framework functionalization and design strategies for advanced electrochemical energy storage devices journal, July 2019

Anisotropic Redox Conductivity within a Metal–Organic Framework Material journal, October 2019

Switchable molecular sieving of a capped metal organic framework membrane journal, January 2020

DREIDING: a generic force field for molecular simulations journal, December 1990

Dynamical corrections to transition state theory for multistate systems: Surface self‐diffusion in the rare‐event regime journal, January 1985

Electrically Conductive Metal–Organic Frameworks journal, April 2020

Cation and anion diffusion in the amorphous phase of the polymer electrolyte (PEO) 8LiCF3SO3 journal, January 1986

Determining Diffusion Coefficients of Chemical Warfare Agents in Metal–Organic Frameworks journal, November 2019

Molecular modelling of adsorption in novel nanoporous metal–organic materials journal, January 2004

Observation of single-file diffusion in a MOF journal, January 2016

Structural absorption by barbule microstructures of super black bird of paradise feathers journal, January 2018

Transferable and Extensible Machine Learning-Derived Atomic Charges for Modeling Hybrid Nanoporous Materials journal, August 2020

An Extended Charge Equilibration Method journal, August 2012

Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes March 1998

Electrochemical, Pulsed-Field-Gradient Spin-Echo NMR Spectroscopic, and ESR Spectroscopic Study of the Diffusivity of Molecular Probes inside Gel-Type Cross-Linked Polymers journal, March 2007

Metal-organic frameworks journal, January 2003

Embedded homogeneous ultra-fine Pd nanoparticles within MOF ultra-thin nanosheets for heterogeneous catalysis journal, January 2021

Molecular Diffusion in a Flexible Mesoporous Metal–Organic Framework over the Course of Structural Contraction journal, November 2020

Advances in theory and their application within the field of zeolite chemistry journal, January 2015

A climbing image nudged elastic band method for finding saddle points and minimum energy paths journal, December 2000

Pressure Dependence of the Vapor−Liquid−Liquid Phase Behavior in Ternary Mixtures Consisting of n -Alkanes, n -Perfluoroalkanes, and Carbon Dioxide journal, February 2005

Transport Phenomena: Challenges and Opportunities for Molecular Catalysis in Metal–Organic Frameworks journal, June 2020

Metal–organic frameworks for membrane-based separations journal, November 2016

Composite mesostructures by nano-confinement journal, October 2004

Energy-efficient separation alternatives: metal–organic frameworks and membranes for hydrocarbon separation journal, January 2020

High-throughput screening of metal–organic frameworks for kinetic separation of propane and propene journal, January 2020

Automated Multiscale Approach To Predict Self-Diffusion from a Potential Energy Field journal, February 2019

Connecting theory and simulation with experiment for the study of diffusion in nanoporous solids journal, April 2021

Adsorption and diffusion of CO2 in CPO-27–Ni beads journal, August 2019

Microenvironment of MOF Channel Coordination with Pt NPs for Selective Hydrogenation of Unsaturated Aldehydes journal, April 2020

Study of Gas Flow Characteristics in Tight Porous Media with a Microscale Lattice Boltzmann Model journal, September 2016

Effects of Intrinsic Flexibility on Adsorption Properties of Metal–Organic Frameworks at Dilute and Nondilute Loadings journal, July 2019

Crystal-Size-Dependent Structural Transitions in Nanoporous Crystals: Adsorption-Induced Transitions in ZIF-8 journal, August 2014

Increasing topological diversity during computational “synthesis” of porous crystals: how and why journal, January 2019

Metal–Organic Frameworks for Separations journal, September 2011

Alkane–OH Hydrogen Bond Formation and Diffusion Energetics of n -Butane within UiO-66 journal, April 2017

Reversible work transition state theory: application to dissociative adsorption of hydrogen journal, February 1995

Intracrystalline diffusion in Metal Organic Framework during heterogeneous catalysis: Influence of particle size on the activity of MIL-100 (Fe) for oxidation reactions journal, January 2011

Large-scale screening of hypothetical metal–organic frameworks journal, November 2011

Heterogeneous Diffusion of Alkanes in the Hierarchical Metal–Organic Framework NU-1000 journal, August 2015

Diffusion of CH 4 in ZIF-8 Studied by Quasi-Elastic Neutron Scattering journal, June 2015

Monte Carlo Calculations for Alcohols and Their Mixtures with Alkanes. Transferable Potentials for Phase Equilibria. 5. United-Atom Description of Primary, Secondary, and Tertiary Alcohols journal, April 2001

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Diffusion in generalized lattice-gas models journal, December 1998

The predictive power of classical transition state theory revealed in diffusion studies with MOF ZIF-8 journal, May 2016

Quantifying Large Effects of Framework Flexibility on Diffusion in MOFs: CH 4 and CO 2 in ZIF-8 journal, July 2012

Design Strategies for Enhanced Conductivity in Metal–Organic Frameworks journal, February 2021

Quasi-elastic neutron scattering and molecular dynamics simulation as complementary techniques for studying diffusion in zeolites journal, May 2007

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High-Throughput Screening of Metal–Organic Frameworks for CO 2 Capture in the Presence of Water journal, September 2016

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Lewis acid sites in MOFs supports promoting the catalytic activity and selectivity for CO esterification to dimethyl carbonate journal, January 2020

Adsorption celebrates 25 years journal, December 2019

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Optimized intermolecular potential functions for liquid hydrocarbons journal, October 1984

Nanoparticle/MOF composites: preparations and applications journal, January 2017

Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks journal, February 2018

Enzyme encapsulation in metal–organic frameworks for applications in catalysis journal, January 2017

Self-Diffusion and Transport Diffusion of Light Gases in Metal-Organic Framework Materials Assessed Using Molecular Dynamics Simulations journal, August 2005

Diffusion in porous crystalline materials journal, January 2012

Diffusion of CO 2 in Large Crystals of Cu-BTC MOF journal, September 2016

Defect-Engineered Metal-Organic Frameworks journal, June 2015

Intracrystalline Diffusivities and Surface Permeabilities Deduced from Transient Concentration Profiles: Methanol in MOF Manganese Formate journal, June 2007

Revealing the effect of structure curations on the simulated CO 2 separation performances of MOFs journal, January 2020

Metal–Organic Frameworks as a Good Platform for the Fabrication of Single-Atom Catalysts journal, May 2020

Double-slit photoelectron interference in strong-field ionization of the neon dimer
journal, January 2019

NMR imaging and diffusion
journal, March 2021

Analysis of electrocatalytic metal-organic frameworks
journal, March 2020

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journal, July 2019

A Strategy for Trapping Molecular Guests in MOF-5 Utilizing Surface-Capping Groups
journal, October 2019

Fast and Accurate Machine Learning Strategy for Calculating Partial Atomic Charges in Metal–Organic Frameworks
journal, March 2021

Transport Diffusivity of CO2 in the Highly Flexible Metal-Organic Framework MIL-53(Cr)
journal, September 2009

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journal, July 2009

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journal, July 2019

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journal, October 2019

Switchable molecular sieving of a capped metal organic framework membrane
journal, January 2020

DREIDING: a generic force field for molecular simulations
journal, December 1990

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journal, January 1985

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journal, April 2020

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journal, January 1986

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journal, November 2019

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journal, January 2004

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journal, January 2016

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journal, January 2018

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journal, August 2020

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journal, August 2012

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March 1998

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journal, March 2007

Metal-organic frameworks
journal, January 2003

Embedded homogeneous ultra-fine Pd nanoparticles within MOF ultra-thin nanosheets for heterogeneous catalysis
journal, January 2021

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journal, November 2020

Advances in theory and their application within the field of zeolite chemistry
journal, January 2015

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

Pressure Dependence of the Vapor−Liquid−Liquid Phase Behavior in Ternary Mixtures Consisting of n -Alkanes, n -Perfluoroalkanes, and Carbon Dioxide
journal, February 2005

Transport Phenomena: Challenges and Opportunities for Molecular Catalysis in Metal–Organic Frameworks
journal, June 2020

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journal, November 2016

Composite mesostructures by nano-confinement
journal, October 2004

Energy-efficient separation alternatives: metal–organic frameworks and membranes for hydrocarbon separation
journal, January 2020

High-throughput screening of metal–organic frameworks for kinetic separation of propane and propene
journal, January 2020

Automated Multiscale Approach To Predict Self-Diffusion from a Potential Energy Field
journal, February 2019

Connecting theory and simulation with experiment for the study of diffusion in nanoporous solids
journal, April 2021

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journal, August 2019

Microenvironment of MOF Channel Coordination with Pt NPs for Selective Hydrogenation of Unsaturated Aldehydes
journal, April 2020

Study of Gas Flow Characteristics in Tight Porous Media with a Microscale Lattice Boltzmann Model
journal, September 2016

Effects of Intrinsic Flexibility on Adsorption Properties of Metal–Organic Frameworks at Dilute and Nondilute Loadings
journal, July 2019

Crystal-Size-Dependent Structural Transitions in Nanoporous Crystals: Adsorption-Induced Transitions in ZIF-8
journal, August 2014

Increasing topological diversity during computational “synthesis” of porous crystals: how and why
journal, January 2019

Metal–Organic Frameworks for Separations
journal, September 2011

Alkane–OH Hydrogen Bond Formation and Diffusion Energetics of n -Butane within UiO-66
journal, April 2017

Reversible work transition state theory: application to dissociative adsorption of hydrogen
journal, February 1995

Intracrystalline diffusion in Metal Organic Framework during heterogeneous catalysis: Influence of particle size on the activity of MIL-100 (Fe) for oxidation reactions
journal, January 2011

Large-scale screening of hypothetical metal–organic frameworks
journal, November 2011

Heterogeneous Diffusion of Alkanes in the Hierarchical Metal–Organic Framework NU-1000
journal, August 2015

Diffusion of CH ₄ in ZIF-8 Studied by Quasi-Elastic Neutron Scattering
journal, June 2015

Monte Carlo Calculations for Alcohols and Their Mixtures with Alkanes. Transferable Potentials for Phase Equilibria. 5. United-Atom Description of Primary, Secondary, and Tertiary Alcohols
journal, April 2001

Adsorption and Diffusion of Benzene in Mg-MOF-74 with Open Metal Sites
journal, January 2019

Mapping-Out Catalytic Processes in a Metal-Organic Framework with Single-Crystal X-ray Crystallography
journal, February 2017

Transport diffusivity of methane in silicalite from equilibrium and nonequilibrium simulations
journal, April 1993

Diffusion in generalized lattice-gas models
journal, December 1998

The predictive power of classical transition state theory revealed in diffusion studies with MOF ZIF-8
journal, May 2016

Quantifying Large Effects of Framework Flexibility on Diffusion in MOFs: CH ₄ and CO ₂ in ZIF-8
journal, July 2012

Design Strategies for Enhanced Conductivity in Metal–Organic Frameworks
journal, February 2021

Quasi-elastic neutron scattering and molecular dynamics simulation as complementary techniques for studying diffusion in zeolites
journal, May 2007

Hollow Mesoporous Metal–Organic Frameworks with Enhanced Diffusion for Highly Efficient Catalysis
journal, May 2020

High-Throughput Screening of Metal–Organic Frameworks for CO ₂ Capture in the Presence of Water
journal, September 2016

Liquid- and Gas-Phase Diffusion of Ferrocene in Thin Films of Metal-Organic Frameworks
journal, June 2015

Lewis acid sites in MOFs supports promoting the catalytic activity and selectivity for CO esterification to dimethyl carbonate
journal, January 2020

Adsorption celebrates 25 years
journal, December 2019

Observation of Ion Electrosorption in Metal–Organic Framework Micropores with In Operando Small‐Angle Neutron Scattering
journal, April 2020

Molecular Simulations and Theoretical Predictions for Adsorption and Diffusion of CH ₄ /H ₂ and CO ₂ /CH ₄ Mixtures in ZIFs
journal, June 2011

A Roadmap to Implementing Metal-Organic Frameworks in Electronic Devices: Challenges and Critical Directions
journal, September 2011

Optimized intermolecular potential functions for liquid hydrocarbons
journal, October 1984

Nanoparticle/MOF composites: preparations and applications
journal, January 2017

Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks
journal, February 2018

Enzyme encapsulation in metal–organic frameworks for applications in catalysis
journal, January 2017

Self-Diffusion and Transport Diffusion of Light Gases in Metal-Organic Framework Materials Assessed Using Molecular Dynamics Simulations
journal, August 2005

Diffusion in porous crystalline materials
journal, January 2012

Diffusion of CO ₂ in Large Crystals of Cu-BTC MOF
journal, September 2016

Defect-Engineered Metal-Organic Frameworks
journal, June 2015

Intracrystalline Diffusivities and Surface Permeabilities Deduced from Transient Concentration Profiles: Methanol in MOF Manganese Formate
journal, June 2007

Revealing the effect of structure curations on the simulated CO ₂ separation performances of MOFs
journal, January 2020

Metal–Organic Frameworks as a Good Platform for the Fabrication of Single-Atom Catalysts
journal, May 2020

Precise Control of Molecular Self‐Diffusion in Isoreticular and Multivariate Metal‐Organic Frameworks
journal, December 2019

Kinetics of liquid phase batch adsorption experiments
journal, September 2020

Modeling Gas Flow Dynamics in Metal–Organic Frameworks
journal, February 2018