van der Waals density functional study of CO2 binding in zeolitic imidazolate frameworks

Ray, Keith G.; Olmsted, David; He, Ning; Houndonougbo, Yao; Laird, Brian B.; Asta, Mark

doi:10.1103/PhysRevB.85.085410

Title: van der Waals density functional study of CO₂ binding in zeolitic imidazolate frameworks

Authors:: Ray, Keith G.; Olmsted, David; He, Ning; Houndonougbo, Yao; Laird, Brian B.; Asta, Mark

Publication Date:: Mon Feb 06 00:00:00 EST 2012

Sponsoring Org.:: USDOE

OSTI Identifier:: 1099101

Resource Type:: Journal Article: Publisher's Accepted Manuscript

Journal Name:: Physical Review. B, Condensed Matter and Materials Physics

Additional Journal Information:: Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Volume: 85 Journal Issue: 8; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Ray, Keith G., Olmsted, David, He, Ning, Houndonougbo, Yao, Laird, Brian B., and Asta, Mark. van der Waals density functional study of CO2 binding in zeolitic imidazolate frameworks.  United States: N. p., 2012. 
        Web.  doi:10.1103/PhysRevB.85.085410.

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                    Ray, Keith G., Olmsted, David, He, Ning, Houndonougbo, Yao, Laird, Brian B., & Asta, Mark. van der Waals density functional study of CO2 binding in zeolitic imidazolate frameworks.  United States.  https://doi.org/10.1103/PhysRevB.85.085410

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                    Ray, Keith G., Olmsted, David, He, Ning, Houndonougbo, Yao, Laird, Brian B., and Asta, Mark. 2012.  
        "van der Waals density functional study of CO2 binding in zeolitic imidazolate frameworks".  United States.  https://doi.org/10.1103/PhysRevB.85.085410.

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@article{osti_1099101,

  title        = {van der Waals density functional study of CO2 binding in zeolitic imidazolate frameworks},

  author       = {Ray, Keith G. and Olmsted, David and He, Ning and Houndonougbo, Yao and Laird, Brian B. and Asta, Mark},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.85.085410},

  url          = {https://www.osti.gov/biblio/1099101},
  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  issn         = {1098-0121},

  number       = 8,

  volume       = 85,

  place        = {United States},

  year         = {Mon Feb 06 00:00:00 EST 2012},

  month        = {Mon Feb 06 00:00:00 EST 2012}

}

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Title: van der Waals density functional study of CO2 binding in zeolitic imidazolate frameworks

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Ligand-Directed Strategy for Zeolite-Type Metal–Organic Frameworks: Zinc(II) Imidazolates with Unusual Zeolitic Topologies journal, February 2006

Molecular simulation of CO 2 , N 2 and CH 4 adsorption and separation in ZIF-78 and ZIF-79 journal, November 2011

Carbon Dioxide's Liquid-Vapor Coexistence Curve And Critical Properties as Predicted by a Simple Molecular Model journal, August 1995

Projector augmented-wave method journal, December 1994

Highly Permeable Zeolite Imidazolate Framework-8 Membranes for CO 2 /CH 4 Separation journal, January 2010

Unraveling the High Uptake and Selectivity of CO 2 in the Zeolitic Imidazolate Frameworks ZIF-68 and ZIF-69 journal, July 2010

Methane Sorption in Nanoporous Metal−Organic Frameworks and First-Order Phase Transition of Confined Methane journal, January 2009

Non-Fermi-liquid theory of a compactified Anderson single-impurity model journal, July 1996

Padé Approximants for Two‐ and Three‐Body Dipole Dispersion Interactions journal, July 1970

Grand-Canonical Monte Carlo and Molecular-Dynamics Simulations of Carbon-Dioxide and Carbon-Monoxide Adsorption in Zeolitic Imidazolate Framework Materials journal, January 2010

Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation journal, June 1986

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

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

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal, March 1995

Chemical accuracy for the van der Waals density functional journal, December 2009

Zeolitic Imidazolate Frameworks as H 2 Adsorbents: Ab Initio Based Grand Canonical Monte Carlo Simulation journal, June 2010

Experimental and Computational Study of Functionality Impact on Sodalite–Zeolitic Imidazolate Frameworks for CO 2 Separation journal, August 2011

Exceptional chemical and thermal stability of zeolitic imidazolate frameworks journal, June 2006

Zeolitic imidazolate frameworks for separation of binary mixtures of CO2, CH4, N2 and H2: A computer simulation investigation journal, August 2011

Adsorption Sites of Hydrogen in Zeolitic Imidazolate Frameworks journal, August 2009

Ab initiomolecular dynamics for liquid metals journal, January 1993

Hydrogen storage in zeolite imidazolate frameworks. A multiscale theoretical investigation journal, May 2011

Synthesis, Structure, and Carbon Dioxide Capture Properties of Zeolitic Imidazolate Frameworks journal, January 2010

Dispersion forces journal, November 1962

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

First-principles approach to rotational-vibrational frequencies and infrared intensity for H 2 adsorbed in nanoporous materials journal, March 2011

Higher-accuracy van der Waals density functional journal, August 2010

High-Throughput Synthesis of Zeolitic Imidazolate Frameworks and Application to CO2 Capture journal, February 2008

Theoretical and experimental analysis of H 2 binding in a prototypical metal-organic framework material journal, February 2009

Zeolitic imidazolate framework ZIF-7 based molecular sieve membrane for hydrogen separation journal, May 2010

Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional journal, August 2009

Ethene/ethane mixture diffusion in the MOF sieve ZIF-8 studied by MAS PFG NMR diffusometry journal, January 2012

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

Adsorption of CO 2 , CH 4 , and N 2 on Zeolitic Imidazolate Frameworks: Experiments and Simulations journal, February 2010

Hydrogen Storage in a Prototypical Zeolitic Imidazolate Framework-8 journal, May 2007

Effect of temperature on gas adsorption and separation in ZIF-8: A combined experimental and molecular simulation study journal, December 2011

The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin journal, March 1988

Energetics and Dynamics of H 2 Adsorbed in a Nanoporous Material at Low Temperature journal, August 2009

Zeolite A imidazolate frameworks journal, May 2007

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes journal, August 2009

A Combined Experimental−Computational Investigation of Carbon Dioxide Capture in a Series of Isoreticular Zeolitic Imidazolate Frameworks journal, August 2010

Understanding the Adsorption and Diffusion of Carbon Dioxide in Zeolitic Imidazolate Frameworks: A Molecular Simulation Study journal, February 2009

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Title: van der Waals density functional study of CO₂ binding in zeolitic imidazolate frameworks

Generalized Gradient Approximation Made Simple
journal, October 1996

Ligand-Directed Strategy for Zeolite-Type Metal–Organic Frameworks: Zinc(II) Imidazolates with Unusual Zeolitic Topologies
journal, February 2006

Molecular simulation of CO ₂ , N ₂ and CH ₄ adsorption and separation in ZIF-78 and ZIF-79
journal, November 2011

Carbon Dioxide's Liquid-Vapor Coexistence Curve And Critical Properties as Predicted by a Simple Molecular Model
journal, August 1995

Projector augmented-wave method
journal, December 1994

Highly Permeable Zeolite Imidazolate Framework-8 Membranes for CO ₂ /CH ₄ Separation
journal, January 2010

Unraveling the High Uptake and Selectivity of CO ₂ in the Zeolitic Imidazolate Frameworks ZIF-68 and ZIF-69
journal, July 2010

Methane Sorption in Nanoporous Metal−Organic Frameworks and First-Order Phase Transition of Confined Methane
journal, January 2009

Non-Fermi-liquid theory of a compactified Anderson single-impurity model
journal, July 1996

Padé Approximants for Two‐ and Three‐Body Dipole Dispersion Interactions
journal, July 1970

Grand-Canonical Monte Carlo and Molecular-Dynamics Simulations of Carbon-Dioxide and Carbon-Monoxide Adsorption in Zeolitic Imidazolate Framework Materials
journal, January 2010

Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation
journal, June 1986

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

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

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

Chemical accuracy for the van der Waals density functional
journal, December 2009

Zeolitic Imidazolate Frameworks as H ₂ Adsorbents: Ab Initio Based Grand Canonical Monte Carlo Simulation
journal, June 2010

Experimental and Computational Study of Functionality Impact on Sodalite–Zeolitic Imidazolate Frameworks for CO ₂ Separation
journal, August 2011

Exceptional chemical and thermal stability of zeolitic imidazolate frameworks
journal, June 2006

Zeolitic imidazolate frameworks for separation of binary mixtures of CO2, CH4, N2 and H2: A computer simulation investigation
journal, August 2011

Adsorption Sites of Hydrogen in Zeolitic Imidazolate Frameworks
journal, August 2009

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Hydrogen storage in zeolite imidazolate frameworks. A multiscale theoretical investigation
journal, May 2011

Synthesis, Structure, and Carbon Dioxide Capture Properties of Zeolitic Imidazolate Frameworks
journal, January 2010

Dispersion forces
journal, November 1962

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

First-principles approach to rotational-vibrational frequencies and infrared intensity for $H_{2}$ adsorbed in nanoporous materials
journal, March 2011

Higher-accuracy van der Waals density functional
journal, August 2010

High-Throughput Synthesis of Zeolitic Imidazolate Frameworks and Application to CO₂ Capture
journal, February 2008

Theoretical and experimental analysis of $H_{2}$ binding in a prototypical metal-organic framework material
journal, February 2009

Zeolitic imidazolate framework ZIF-7 based molecular sieve membrane for hydrogen separation
journal, May 2010

Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional
journal, August 2009

Ethene/ethane mixture diffusion in the MOF sieve ZIF-8 studied by MAS PFG NMR diffusometry
journal, January 2012

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

Adsorption of CO ₂ , CH ₄ , and N ₂ on Zeolitic Imidazolate Frameworks: Experiments and Simulations
journal, February 2010

Hydrogen Storage in a Prototypical Zeolitic Imidazolate Framework-8
journal, May 2007

Effect of temperature on gas adsorption and separation in ZIF-8: A combined experimental and molecular simulation study
journal, December 2011

The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin
journal, March 1988

Energetics and Dynamics of $H_{2}$ Adsorbed in a Nanoporous Material at Low Temperature
journal, August 2009

Zeolite A imidazolate frameworks
journal, May 2007

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
journal, August 2009

A Combined Experimental−Computational Investigation of Carbon Dioxide Capture in a Series of Isoreticular Zeolitic Imidazolate Frameworks
journal, August 2010

Understanding the Adsorption and Diffusion of Carbon Dioxide in Zeolitic Imidazolate Frameworks: A Molecular Simulation Study
journal, February 2009

Molecular Simulation for Adsorption and Separation of CH ₄ /H ₂ in Zeolitic Imidazolate Frameworks
journal, June 2010

Adsorption and Diffusion of Light Gases in ZIF-68 and ZIF-70: A Simulation Study
journal, September 2009

Novel MOF-Membrane for Molecular Sieving Predicted by IR-Diffusion Studies and Molecular Modeling
journal, September 2010