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Title: On the elusive nature of oxygen binding at coordinatively unsaturated 3d transition metal centers in metal–organic frameworks

Journal Article · · Physical Chemistry Chemical Physics. PCCP
DOI:https://doi.org/10.1039/C7CP05119K· OSTI ID:1410908

Low and ambient temperature binding of oxygen, O2, in MOF-74, CPO-27-M (M = Mn, Co, Ni, Cu, Zn) framework materials remains in the physisorption regime, with energetics very similar to that of nitrogen, N2, sorption.

Research Organization:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE; European Union (EU)
Grant/Contract Number:
AC05-00OR22725; 283883; 221596; 209339; 290605
OSTI ID:
1410908
Journal Information:
Physical Chemistry Chemical Physics. PCCP, Vol. 19, Issue 38; ISSN 1463-9076
Publisher:
Royal Society of ChemistryCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 13 works
Citation information provided by
Web of Science

References (56)

Large-scale ab initio calculations based on three levels of parallelization journal April 2008
The interaction of oxygen with the surface of CeO 2 –TiO 2 mixed systems: an example of fully reversible surface-to-molecule electron transfer journal January 2014
Hydrocarbon Separations in a Metal-Organic Framework with Open Iron(II) Coordination Sites journal March 2012
Computational study of oxygen adsorption in metal–organic frameworks with exposed cation sites: effect of framework metal ions journal January 2015
Spin Signature of Nonlocal Correlation Binding in Metal-Organic Frameworks journal September 2015
Formation of Superoxide Anions on Ceria Nanoparticles by Interaction of Molecular Oxygen with Ce 3+ Sites journal March 2011
Reversible CO Binding Enables Tunable CO/H 2 and CO/N 2 Separations in Metal–Organic Frameworks with Exposed Divalent Metal Cations journal July 2014
Recent advances in magnetic structure determination by neutron powder diffraction journal October 1993
Adsorption of Oxygen on Superactivated Carbon journal May 2005
Identification of Neutral and Charged N x O y Surface Species by IR Spectroscopy journal May 2000
Hydrogen adsorption in a nickel based coordination polymer with open metal sites in the cylindrical cavities of the desolvated framework journal January 2006
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
Synthesis of a honeycomb-like Cu-based metal–organic framework and its carbon dioxide adsorption behaviour journal January 2013
Identifying the Interactions That Allow Separation of O 2 from N 2 on the Open Iron Sites of Fe 2 (dobdc) journal December 2015
Reduction of dioxygen by enzymes containing copper journal May 2006
Selective Binding of O 2 over N 2 in a Redox–Active Metal–Organic Framework with Open Iron(II) Coordination Sites journal September 2011
E9: The New High-Resolution Neutron Powder Diffractometer at the Berlin Neutron Scattering Center journal October 2001
High and Reversible Ammonia Uptake in Mesoporous Azolate Metal–Organic Frameworks with Open Mn, Co, and Ni Sites journal July 2016
Interaction of hydrogen with accessible metal sites in the metal–organic frameworks M2(dhtp) (CPO-27-M; M = Ni, Co, Mg) journal January 2010
DFT insights into the adsorption of NH 3 -SCR related small gases in Mn-MOF-74 journal January 2016
First-Principles Study of Microporous Magnets M-MOF-74 (M = Ni, Co, Fe, Mn): the Role of Metal Centers journal August 2013
ABINIT: First-principles approach to material and nanosystem properties journal December 2009
Adsorption and Reactions of O 2 on Anatase TiO 2 journal April 2014
Hydrogen adsorption in the metal–organic frameworks Fe2(dobdc) and Fe2(O2)(dobdc) journal January 2012
Comment on “Generalized Gradient Approximation Made Simple” journal January 1998
Enhanced H2 Adsorption in Isostructural Metal−Organic Frameworks with Open Metal Sites: Strong Dependence of the Binding Strength on Metal Ions journal November 2008
Structural characterization of framework–gas interactions in the metal–organic framework Co 2 (dobdc) by in situ single-crystal X-ray diffraction journal January 2017
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
Density‐functional thermochemistry. III. The role of exact exchange journal April 1993
Base-Induced Formation of Two Magnesium Metal-Organic Framework Compounds with a Bifunctional Tetratopic Ligand journal August 2008
Calorimetric Heats of Adsorption and Adsorption Isotherms. 2. O 2 , N 2 , Ar, CO 2 , CH 4 , C 2 H 6 , and SF 6 on NaX, H-ZSM-5, and Na-ZSM-5 Zeolites journal January 1996
High Pressure Excess Isotherms for Adsorption of Oxygen and Nitrogen in Zeolites journal September 2011
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density journal January 1988
Free Radical Catalysis by Galactose Oxidase journal June 2003
The iron member of the CPO-27 coordination polymer series: Synthesis, characterization, and intriguing redox properties journal July 2012
High-resolution powder diffractometer HRPT for thermal neutrons at SINQ journal March 2000
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
Toward reliable density functional methods without adjustable parameters: The PBE0 model journal April 1999
Synthesis and characterization of a new Cd-based metal-organic framework isostructural with MOF-74/CPO-27 materials journal May 2014
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals journal March 1999
A combined experimental and quantum chemical study of CO2 adsorption in the metal–organic framework CPO-27 with different metals journal January 2013
Neutron diffraction at SINQ journal January 2000
MOF Crystal Chemistry Paving the Way to Gas Storage Needs: Aluminum-Based soc -MOF for CH 4 , O 2 , and CO 2 Storage journal October 2015
Copper-based MOF-74 material as effective acid catalyst in Friedel–Crafts acylation of anisole journal May 2014
Semiempirical GGA-type density functional constructed with a long-range dispersion correction journal January 2006
Cu-ZSM-5 Zeolites for the Formation of Methanol from Methane and Oxygen: Probing the Active Sites and Spectator Species journal June 2010
Intriguing differences in hydrogen adsorption in CPO-27 materials induced by metal substitution journal January 2015
Rationale for mixing exact exchange with density functional approximations journal December 1996
Application of metal–organic frameworks with coordinatively unsaturated metal sites in storage and separation of methane and carbon dioxide journal January 2009
Simultaneous Presence of Both Open Metal Sites and Free Functional Organic Sites in a Noncentrosymmetric Dynamic Metal–Organic Framework with Bimodal Catalytic and Sensing Activities journal October 2013
O 2 Adsorption and Dissociation on A Hydrogenated Anatase (101) Surface journal February 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
Free Radical Catalysis by Galactose Oxidase journal August 2003
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density text January 1988
Adsorption and Reactions of O₂ on Anatase TiO₂ text January 2014

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