Ab initio molecular dynamics determination of competitive O2 vs. N2 adsorption at open metal sites of M2 (dobdc)

Parkes, Marie V.; Greathouse, Jeffery A.; Hart, David B.; Sava Gallis, Dorina F.; Nenoff, Tina M.

doi:10.1039/c6cp00768f

Title: Ab initio molecular dynamics determination of competitive O₂ vs. N₂ adsorption at open metal sites of M₂ (dobdc)

Abstract

The separation of oxygen from nitrogen using metal–organic frameworks (MOFs) is of great interest for potential pressure-swing adsorption processes for the generation of purified O₂ on industrial scales. This study uses ab initio molecular dynamics (AIMD) simulations to examine for the first time the pure-gas and competitive gas adsorption of O₂ and N₂ in the M₂(dobdc) (M = Cr, Mn, Fe) MOF series with coordinatively unsaturated metal centers. Effects of metal, temperature, and gas composition are explored. Lastly, this unique application of AIMD allows us to study in detail the adsorption/desorption processes and to visualize the process of multiple guests competitively binding to coordinatively unsaturated metal sites of a MOF.

Authors:

Parkes, Marie V. ^[1]; Greathouse, Jeffery A. ^[1]; Hart, David B. ^[1]; Sava Gallis, Dorina F. ^[1]; Nenoff, Tina M. ^[1]

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

Publication Date:: Mon Apr 04 00:00:00 EDT 2016

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

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

OSTI Identifier:: 1335666

Report Number(s):: SAND2016-9211J
Journal ID: ISSN 1463-9076; PPCPFQ; 649558

Grant/Contract Number:: AC04-94AL85000

Resource Type:: Journal Article: Accepted Manuscript

Journal Name:: Physical Chemistry Chemical Physics. PCCP

Additional Journal Information:: Journal Volume: 18; Journal Issue: 16; Journal ID: ISSN 1463-9076

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Parkes, Marie V., Greathouse, Jeffery A., Hart, David B., Sava Gallis, Dorina F., and Nenoff, Tina M. Ab initio molecular dynamics determination of competitive O2 vs. N2 adsorption at open metal sites of M2 (dobdc).  United States: N. p., 2016. 
        Web.  doi:10.1039/c6cp00768f.

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                    Parkes, Marie V., Greathouse, Jeffery A., Hart, David B., Sava Gallis, Dorina F., & Nenoff, Tina M. Ab initio molecular dynamics determination of competitive O2 vs. N2 adsorption at open metal sites of M2 (dobdc).  United States.  https://doi.org/10.1039/c6cp00768f

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                    Parkes, Marie V., Greathouse, Jeffery A., Hart, David B., Sava Gallis, Dorina F., and Nenoff, Tina M. 2016.  
        "Ab initio molecular dynamics determination of competitive O2 vs. N2 adsorption at open metal sites of M2 (dobdc)".  United States.  https://doi.org/10.1039/c6cp00768f.  https://www.osti.gov/servlets/purl/1335666.

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@article{osti_1335666,

  title        = {Ab initio molecular dynamics determination of competitive O2 vs. N2 adsorption at open metal sites of M2 (dobdc)},

  author       = {Parkes, Marie V. and Greathouse, Jeffery A. and Hart, David B. and Sava Gallis, Dorina F. and Nenoff, Tina M.},

  abstractNote = {The separation of oxygen from nitrogen using metal–organic frameworks (MOFs) is of great interest for potential pressure-swing adsorption processes for the generation of purified O2 on industrial scales. This study uses ab initio molecular dynamics (AIMD) simulations to examine for the first time the pure-gas and competitive gas adsorption of O2 and N2 in the M2(dobdc) (M = Cr, Mn, Fe) MOF series with coordinatively unsaturated metal centers. Effects of metal, temperature, and gas composition are explored. Lastly, this unique application of AIMD allows us to study in detail the adsorption/desorption processes and to visualize the process of multiple guests competitively binding to coordinatively unsaturated metal sites of a MOF.},

  doi          = {10.1039/c6cp00768f},

  url          = {https://www.osti.gov/biblio/1335666},
  journal      = {Physical Chemistry Chemical Physics. PCCP},

  issn         = {1463-9076},

  number       = 16,

  volume       = 18,

  place        = {United States},

  year         = {Mon Apr 04 00:00:00 EDT 2016},

  month        = {Mon Apr 04 00:00:00 EDT 2016}

}

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On the elusive nature of oxygen binding at coordinatively unsaturated 3d transition metal centers in metal–organic frameworks
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Structure and electronic properties of rare earth DOBDC metal–organic-frameworks
journal, January 2019

Vogel, Dayton J.; Sava Gallis, Dorina F.; Nenoff, Tina M.
Physical Chemistry Chemical Physics, Vol. 21, Issue 41
https://doi.org/10.1039/c9cp04038b

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Title: Ab initio molecular dynamics determination of competitive O2 vs. N2 adsorption at open metal sites of M2 (dobdc)

Abstract

Citation Formats

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Screening metal–organic frameworks for selective noble gas adsorption in air: effect of pore size and framework topology journal, January 2013

Design of a Metal–Organic Framework with Enhanced Back Bonding for Separation of N 2 and CH 4 journal, December 2013

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Thermodynamic and Economic Aspects of the Hard Coal Based Oxyfuel Cycle journal, April 2005

Investigation of structure and dynamics of the hydrated metal–organic framework MIL-53(Cr) using first-principles molecular dynamics journal, January 2013

A Dynamic Model of a Pressure Swing Oxygen Generation System journal, June 1985

Selective Binding of O 2 over N 2 in a Redox–Active Metal–Organic Framework with Open Iron(II) Coordination Sites journal, September 2011

Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators journal, August 1995

Air separation and liquefaction: recent developments and prospects for the beginning of the new millennium journal, January 2002

Density Functional Methods for Fast Screening of Metal–Organic Frameworks for Hydrogen Storage journal, February 2015

Ab Initio Derived Force Fields for Predicting CO 2 Adsorption and Accessibility of Metal Sites in the Metal–Organic Frameworks M-MOF-74 (M = Mn, Co, Ni, Cu) journal, June 2015

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A parametric study of a PSA process for pre-combustion CO2 capture journal, February 2013

Carbon dioxide capture-related gas adsorption and separation in metal-organic frameworks journal, August 2011

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Water Adsorption in Flexible Gallium-Based MIL-53 Metal–Organic Framework journal, March 2014

Highly Selective Adsorption and Separation of Aniline/Phenol from Aqueous Solutions by Microporous MIL-53(Al): A Combined Experimental and Computational Study journal, October 2014

Improving Predictions of Gas Adsorption in Metal–Organic Frameworks with Coordinatively Unsaturated Metal Sites: Model Potentials, ab initio Parameterization, and GCMC Simulations journal, August 2012

Predicting Low-Pressure O 2 Adsorption in Nanoporous Framework Materials for Sensing Applications journal, October 2013

A highly robust metal–organic framework based on an aromatic 12-carboxyl ligand with highly selective adsorption of CO 2 over CH 4 journal, January 2015

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Metal–Organic Frameworks for Separations journal, September 2011

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On the Mechanism Behind the Instability of Isoreticular Metal-Organic Frameworks (IRMOFs) in Humid Environments journal, August 2012

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Title: Ab initio molecular dynamics determination of competitive O₂ vs. N₂ adsorption at open metal sites of M₂ (dobdc)

Competitive I ₂ Sorption by Cu-BTC from Humid Gas Streams
journal, June 2013

A Chemically Functionalizable Nanoporous Material [Cu₃(TMA)₂(H₂O)₃]_n
journal, February 1999

Generalized Gradient Approximation Made Simple
journal, October 1996

A porous metal–organic framework formed by a V-shaped ligand and Zn( ii ) ion with highly selective sensing for nitroaromatic explosives
journal, January 2015

Hydrogen Storage in Metal–Organic Frameworks
journal, September 2011

Challenges in first-principles NPT molecular dynamics of soft porous crystals: A case study on MIL-53(Ga)
journal, August 2014

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

Li-decorated metal organic framework 5: A route to achieving a suitable hydrogen storage medium
journal, December 2007

Enhanced O ₂ Selectivity versus N ₂ by Partial Metal Substitution in Cu-BTC
journal, March 2015

Projector augmented-wave method
journal, December 1994

Gas Membrane Selectivity Enabled by Zeolitic Imidazolate Framework Electrostatics
journal, June 2014

Predicting Methane Storage in Open-Metal-Site Metal–Organic Frameworks
journal, June 2015

Hydrocarbon Separations in a Metal-Organic Framework with Open Iron(II) Coordination Sites
journal, March 2012

Screening metal–organic frameworks for selective noble gas adsorption in air: effect of pore size and framework topology
journal, January 2013

Design of a Metal–Organic Framework with Enhanced Back Bonding for Separation of N ₂ and CH ₄
journal, December 2013

Ultrahigh Surface Area Zirconium MOFs and Insights into the Applicability of the BET Theory
journal, March 2015

Metal–organic framework materials as catalysts
journal, January 2009

Catalysis by metal–organic frameworks in water
journal, January 2014

Rational Design, Synthesis, Purification, and Activation of Metal−Organic Framework Materials
journal, August 2010

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

Hydrogen adsorption in a nickel based coordination polymer with open metal sites in the cylindrical cavities of the desolvated framework
journal, January 2006

Energy Efficiency of Oxygen Enriched Air Production Technologies: Cryogeny vs Membranes
journal, January 2014

An In Situ High-Temperature Single-Crystal Investigation of a Dehydrated Metal-Organic Framework Compound and Field-Induced Magnetization of One-Dimensional Metal-Oxygen Chains
journal, October 2005

Elucidating the Breathing of the Metal–Organic Framework MIL-53(Sc) with ab Initio Molecular Dynamics Simulations and in Situ X-ray Powder Diffraction Experiments
journal, June 2013

Small-Molecule Adsorption in Open-Site Metal–Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design
journal, January 2015

Thermodynamic and Economic Aspects of the Hard Coal Based Oxyfuel Cycle
journal, April 2005

Investigation of structure and dynamics of the hydrated metal–organic framework MIL-53(Cr) using first-principles molecular dynamics
journal, January 2013

A Dynamic Model of a Pressure Swing Oxygen Generation System
journal, June 1985

Selective Binding of O ₂ over N ₂ in a Redox–Active Metal–Organic Framework with Open Iron(II) Coordination Sites
journal, September 2011

Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
journal, August 1995

Air separation and liquefaction: recent developments and prospects for the beginning of the new millennium
journal, January 2002

Density Functional Methods for Fast Screening of Metal–Organic Frameworks for Hydrogen Storage
journal, February 2015

Ab Initio Derived Force Fields for Predicting CO ₂ Adsorption and Accessibility of Metal Sites in the Metal–Organic Frameworks M-MOF-74 (M = Mn, Co, Ni, Cu)
journal, June 2015

Reaction Pathways for Oxygen Evolution Promoted by Cobalt Catalyst
journal, October 2013

A parametric study of a PSA process for pre-combustion CO2 capture
journal, February 2013

Carbon dioxide capture-related gas adsorption and separation in metal-organic frameworks
journal, August 2011

CO ₂ Capture by Metal–Organic Frameworks with van der Waals Density Functionals
journal, May 2012

Studies on Metal–Organic Frameworks of Cu(II) with Isophthalate Linkers for Hydrogen Storage
journal, October 2013

Water Cluster Confinement and Methane Adsorption in the Hydrophobic Cavities of a Fluorinated Metal–Organic Framework
journal, August 2013

Highly selective adsorption of ethylene over ethane in a MOF featuring the combination of open metal site and π-complexation
journal, January 2015

Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks
journal, April 2015

Effect of Metal in M ₃ (btc) ₂ and M ₂ (dobdc) MOFs for O ₂ /N ₂ Separations: A Combined Density Functional Theory and Experimental Study
journal, March 2015

Development of Computational Methodologies for Metal–Organic Frameworks and Their Application in Gas Separations
journal, July 2013

Base-Induced Formation of Two Magnesium Metal-Organic Framework Compounds with a Bifunctional Tetratopic Ligand
journal, August 2008

Accelerating Applications of Metal–Organic Frameworks for Gas Adsorption and Separation by Computational Screening of Materials
journal, July 2012

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
journal, February 1997

Free energy barriers for CO ₂ and N ₂ in zeolite NaKA: an ab initio molecular dynamics approach
journal, January 2014

Molecular dynamics simulation of framework flexibility effects on noble gas diffusion in HKUST-1 and ZIF-8
journal, August 2014

A novel acylamide MOF showing self-catenated hxg-d-4-Fddd nets with 3-fold interpenetration and highly selective adsorption of CO2 over N2, CH4, and CO
journal, November 2014

Highly-Selective and Reversible O₂ Binding in Cr₃(1,3,5-benzenetricarboxylate)₂
journal, June 2010

H ₂ O Adsorption/Desorption in MOF-74: Ab Initio Molecular Dynamics and Experiments
journal, May 2015

Water adsorption on a copper formate paddlewheel model of CuBTC: A comparative MP2 and DFT study
journal, November 2013

A Multiscale Study of MOFs as Adsorbents in H ₂ PSA Purification
journal, July 2013

An amine-functionalized metal–organic framework as a sensing platform for DNA detection
journal, January 2014

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

High gas storage capacities and stepwise adsorption in a UiO type metal–organic framework incorporating Lewis basic bipyridyl sites
journal, January 2014

Structural Changes and Coordinatively Unsaturated Metal Atoms on Dehydration of Honeycomb Analogous Microporous Metal–Organic Frameworks
journal, March 2008

Water Adsorption in Flexible Gallium-Based MIL-53 Metal–Organic Framework
journal, March 2014

Highly Selective Adsorption and Separation of Aniline/Phenol from Aqueous Solutions by Microporous MIL-53(Al): A Combined Experimental and Computational Study
journal, October 2014

Improving Predictions of Gas Adsorption in Metal–Organic Frameworks with Coordinatively Unsaturated Metal Sites: Model Potentials, ab initio Parameterization, and GCMC Simulations
journal, August 2012

Predicting Low-Pressure O ₂ Adsorption in Nanoporous Framework Materials for Sensing Applications
journal, October 2013

A highly robust metal–organic framework based on an aromatic 12-carboxyl ligand with highly selective adsorption of CO ₂ over CH ₄
journal, January 2015

Comparing van der Waals Density Functionals for CO ₂ Adsorption in Metal Organic Frameworks
journal, August 2012

Engineering Metal Organic Frameworks for Heterogeneous Catalysis
journal, August 2010

Porous Metal–Organic Frameworks for Heterogeneous Biomimetic Catalysis
journal, February 2014

Metal–Organic Frameworks for Separations
journal, September 2011

Metal-Organic Frameworks for Oxygen Storage
journal, October 2014

Metal–Organic Framework Materials as Chemical Sensors
journal, September 2011

On the Mechanism Behind the Instability of Isoreticular Metal-Organic Frameworks (IRMOFs) in Humid Environments
journal, August 2012

Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006

How Can a Hydrophobic MOF be Water-Unstable? Insight into the Hydration Mechanism of IRMOFs
journal, July 2012

Porous Metal–Organic Frameworks for Gas Storage and Separation: What, How, and Why?
journal, September 2014

Reversible and Selective O ₂ Chemisorption in a Porous Metal–Organic Host Material
journal, July 2011

Mixed-Valence Iron(II, III) Trimesates with Open Frameworks Modulated by Solvents
journal, September 2007

A copper-based metal–organic framework constructed from a new tetracarboxylic acid for selective gas separation
journal, November 2014

How ligands improve the hydrothermal stability and affect the adsorption in the IRMOF family
journal, January 2013

Capture of Volatile Iodine, a Gaseous Fission Product, by Zeolitic Imidazolate Framework-8
journal, August 2011

Toward Rational Design of Metal–Organic Frameworks for Sensing Applications: Efficient Calculation of Adsorption Characteristics in Zero Loading Regime
journal, January 2012

Separation of gas mixtures using Co(ii) carborane-based porous coordination polymers
journal, January 2010