Analyzing the frequency shift of physiadsorbed CO2 in metal organic framework materials

Yao, Yanpeng; Nijem, Nour; Li, Jing; Chabal, Yves J.; Langreth, David C.; Thonhauser, T.

doi:10.1103/PhysRevB.85.064302

Title: Analyzing the frequency shift of physiadsorbed CO₂ in metal organic framework materials

Authors:: Yao, Yanpeng; Nijem, Nour; Li, Jing; Chabal, Yves J.; Langreth, David C.; Thonhauser, T.

Publication Date:: Thu Feb 16 00:00:00 EST 2012

Sponsoring Org.:: USDOE

OSTI Identifier:: 1099190

Resource Type:: 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: 6; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Yao, Yanpeng, Nijem, Nour, Li, Jing, Chabal, Yves J., Langreth, David C., and Thonhauser, T. Analyzing the frequency shift of physiadsorbed CO2 in metal organic framework materials.  United States: N. p., 2012. 
Web.  doi:10.1103/PhysRevB.85.064302.

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                    Yao, Yanpeng, Nijem, Nour, Li, Jing, Chabal, Yves J., Langreth, David C., & Thonhauser, T. Analyzing the frequency shift of physiadsorbed CO2 in metal organic framework materials.  United States.  https://doi.org/10.1103/PhysRevB.85.064302

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                    Yao, Yanpeng, Nijem, Nour, Li, Jing, Chabal, Yves J., Langreth, David C., and Thonhauser, T. Thu .  
"Analyzing the frequency shift of physiadsorbed CO2 in metal organic framework materials".  United States.  https://doi.org/10.1103/PhysRevB.85.064302.

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@article{osti_1099190,

  title        = {Analyzing the frequency shift of physiadsorbed CO2 in metal organic framework materials},

  author       = {Yao, Yanpeng and Nijem, Nour and Li, Jing and Chabal, Yves J. and Langreth, David C. and Thonhauser, T.},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.85.064302},

  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  number       = 6,

  volume       = 85,

  place        = {United States},

  year         = {Thu Feb 16 00:00:00 EST 2012},

  month        = {Thu Feb 16 00:00:00 EST 2012}

}

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Title: Analyzing the frequency shift of physiadsorbed CO2 in metal organic framework materials

Citation Formats

Spectroscopic Evidence for the Influence of the Benzene Sites on Tightly Bound H 2 in Metal−Organic Frameworks with Unsaturated Metal Centers: MOF-74-Cobalt journal, April 2011

High-Capacity Methane Storage in Metal−Organic Frameworks M 2 (dhtp): The Important Role of Open Metal Sites journal, April 2009

Effect of Spin State on the Dihydrogen Binding Strength to Transition Metal Centers in Metal-Organic Frameworks journal, October 2007

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

MOF-5: Enthalpy of Formation and Energy Landscape of Porous Materials journal, June 2011

Open Metal Sites within Isostructural Metal-Organic Frameworks for Differential Recognition of Acetylene and Extraordinarily High Acetylene Storage Capacity at Room Temperature journal, May 2010

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

Quantum dynamics of adsorbed normal- and para- H 2 , HD, and D 2 in the microporous framework MOF-74 analyzed using infrared spectroscopy journal, March 2010

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

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Grown into shape journal, April 2011

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Stacking Interactions and DNA Intercalation journal, August 2009

Molecular Hydrogen “Pairing” Interaction in a Metal Organic Framework System with Unsaturated Metal Centers (MOF-74) journal, October 2010

Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond journal, September 2007

Interaction energies of monosubstituted benzene dimers via nonlocal density functional theory journal, April 2006

A Density Functional Theory Study of the Benzene−Water Complex journal, September 2008

ABINIT: First-principles approach to material and nanosystem properties journal, December 2009

Predicting CH/π Interactions with Nonlocal Density Functional Theory journal, April 2008

An application of the van der Waals density functional: Hydrogen bonding and stacking interactions between nucleobases journal, May 2008

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Title: Analyzing the frequency shift of physiadsorbed CO₂ in metal organic framework materials

Spectroscopic Evidence for the Influence of the Benzene Sites on Tightly Bound H ₂ in Metal−Organic Frameworks with Unsaturated Metal Centers: MOF-74-Cobalt
journal, April 2011

High-Capacity Methane Storage in Metal−Organic Frameworks M ₂ (dhtp): The Important Role of Open Metal Sites
journal, April 2009

Effect of Spin State on the Dihydrogen Binding Strength to Transition Metal Centers in Metal-Organic Frameworks
journal, October 2007

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

MOF-5: Enthalpy of Formation and Energy Landscape of Porous Materials
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journal, May 2010

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

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journal, March 2010

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

Grown into shape
journal, April 2011

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

Adsorption properties and structure of CO2 adsorbed on open coordination sites of metal–organic framework Ni2(dhtp) from gas adsorption, IR spectroscopy and X-ray diffraction
journal, January 2008

A density functional for sparse matter
journal, January 2009

A porous maze
journal, May 2011

Effects of Functionalization, Catenation, and Variation of the Metal Oxide and Organic Linking Units on the Low-Pressure Hydrogen Adsorption Properties of Metal−Organic Frameworks
journal, February 2006

Nature and Tunability of Enhanced Hydrogen Binding in Metal−Organic Frameworks with Exposed Transition Metal Sites
journal, May 2008

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

Rod Packings and Metal−Organic Frameworks Constructed from Rod-Shaped Secondary Building Units
journal, February 2005

High-Pressure in Situ ¹²⁹ Xe NMR Spectroscopy and Computer Simulations of Breathing Transitions in the Metal–Organic Framework Ni ₂ (2,6-ndc) ₂ (dabco) (DUT-8(Ni))
journal, June 2011

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

Computational and Experimental Studies on the Adsorption of CO, N ₂ , and CO ₂ on Mg-MOF-74
journal, June 2010

Stacking Interactions and DNA Intercalation
journal, August 2009

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journal, October 2010

Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
journal, September 2007

Interaction energies of monosubstituted benzene dimers via nonlocal density functional theory
journal, April 2006

A Density Functional Theory Study of the Benzene−Water Complex
journal, September 2008

ABINIT: First-principles approach to material and nanosystem properties
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Predicting CH/π Interactions with Nonlocal Density Functional Theory
journal, April 2008

An application of the van der Waals density functional: Hydrogen bonding and stacking interactions between nucleobases
journal, May 2008

Stacking Interactions and the Twist of DNA
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A brief introduction to the ABINIT software package
journal, January 2005

Adsorption Sites and Binding Nature of CO ₂ in Prototypical Metal−Organic Frameworks: A Combined Neutron Diffraction and First-Principles Study
journal, June 2010

Enhanced H₂ Adsorption in Isostructural Metal−Organic Frameworks with Open Metal Sites: Strong Dependence of the Binding Strength on Metal Ions
journal, November 2008

Quantum dynamics of adsorbed $H_{2}$ in the microporous framework MOF-5 analyzed using diffuse reflectance infrared spectroscopy
journal, June 2008

Dramatic Tuning of Carbon Dioxide Uptake via Metal Substitution in a Coordination Polymer with Cylindrical Pores
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Increasing the Density of Adsorbed Hydrogen with Coordinatively Unsaturated Metal Centers in Metal−Organic Frameworks
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Role of van der Waals interaction in forming molecule-metal junctions: flat organic molecules on the Au(111) surface
journal, January 2010

Understanding the Preferential Adsorption of CO ₂ over N ₂ in a Flexible Metal–Organic Framework
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