DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Abstract

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.

Authors:
ORCiD logo [1];  [2];  [3]; ORCiD logo [4]; ORCiD logo [1]; ORCiD logo [5]
  1. Univ. of Bergen (Norway). Dept. of Chemistry
  2. Paul Scherrer Inst. (PSI), Villigen (Switzerland). Lab. for Neutron Scattering
  3. Helmholtz-Zentrum Berlin fur Materialien und Energie GmbH, Berlin (Germany)
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Quantum Condensed Matter Division
  5. Univ. of Milan (Italy). Dept. of Chemistry
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE; European Union (EU)
OSTI Identifier:
1410908
Grant/Contract Number:  
AC05-00OR22725; 283883; 221596; 209339; 290605
Resource Type:
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP
Additional Journal Information:
Journal Volume: 19; Journal Issue: 38; 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

Rosnes, Mali H., Sheptyakov, Denis, Franz, Alexandra, Frontzek, Matthias, Dietzel, Pascal D. C., and Georgiev, Peter A. On the elusive nature of oxygen binding at coordinatively unsaturated 3d transition metal centers in metal–organic frameworks. United States: N. p., 2017. Web. doi:10.1039/C7CP05119K.
Rosnes, Mali H., Sheptyakov, Denis, Franz, Alexandra, Frontzek, Matthias, Dietzel, Pascal D. C., & Georgiev, Peter A. On the elusive nature of oxygen binding at coordinatively unsaturated 3d transition metal centers in metal–organic frameworks. United States. https://doi.org/10.1039/C7CP05119K
Rosnes, Mali H., Sheptyakov, Denis, Franz, Alexandra, Frontzek, Matthias, Dietzel, Pascal D. C., and Georgiev, Peter A. Mon . "On the elusive nature of oxygen binding at coordinatively unsaturated 3d transition metal centers in metal–organic frameworks". United States. https://doi.org/10.1039/C7CP05119K. https://www.osti.gov/servlets/purl/1410908.
@article{osti_1410908,
title = {On the elusive nature of oxygen binding at coordinatively unsaturated 3d transition metal centers in metal–organic frameworks},
author = {Rosnes, Mali H. and Sheptyakov, Denis and Franz, Alexandra and Frontzek, Matthias and Dietzel, Pascal D. C. and Georgiev, Peter A.},
abstractNote = {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.},
doi = {10.1039/C7CP05119K},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 38,
volume = 19,
place = {United States},
year = {Mon Sep 18 00:00:00 EDT 2017},
month = {Mon Sep 18 00:00:00 EDT 2017}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 13 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

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

  • Gionco, Chiara; Giamello, Elio; Mino, Lorenzo
  • Phys. Chem. Chem. Phys., Vol. 16, Issue 39
  • DOI: 10.1039/C4CP03195D

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

  • Wang, Yong; Yang, Jiangfeng; Li, Zhengjie
  • RSC Advances, Vol. 5, Issue 42
  • DOI: 10.1039/C5RA04791A

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

  • Preda, Gloria; Migani, Annapaola; Neyman, Konstantin M.
  • The Journal of Physical Chemistry C, Vol. 115, Issue 13
  • DOI: 10.1021/jp111147y

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

  • Bloch, Eric D.; Hudson, Matthew R.; Mason, Jarad A.
  • Journal of the American Chemical Society, Vol. 136, Issue 30
  • DOI: 10.1021/ja505318p

Recent advances in magnetic structure determination by neutron powder diffraction
journal, October 1993


Adsorption of Oxygen on Superactivated Carbon
journal, May 2005

  • Zhou, Yaping; Wei, Liufang; Yang, Jun
  • Journal of Chemical & Engineering Data, Vol. 50, Issue 3
  • DOI: 10.1021/je050036c

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

  • Dietzel, Pascal D. C.; Panella, Barbara; Hirscher, Michael
  • Chemical Communications, Issue 9
  • DOI: 10.1039/b515434k

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

  • Dietzel, Pascal D. C.; Morita, Yusuke; Blom, Richard
  • Angewandte Chemie International Edition, Vol. 44, Issue 39, p. 6354-6358
  • DOI: 10.1002/anie.200501508

Synthesis of a honeycomb-like Cu-based metal–organic framework and its carbon dioxide adsorption behaviour
journal, January 2013

  • Sanz, Raúl; Martínez, Fernando; Orcajo, Gisela
  • Dalton Trans., Vol. 42, Issue 7
  • DOI: 10.1039/C2DT32138F

Identifying the Interactions That Allow Separation of O 2 from N 2 on the Open Iron Sites of Fe 2 (dobdc)
journal, December 2015

  • Verma, Pragya; Maurice, Rémi; Truhlar, Donald G.
  • The Journal of Physical Chemistry C, Vol. 119, Issue 51
  • DOI: 10.1021/acs.jpcc.5b10382

Reduction of dioxygen by enzymes containing copper
journal, May 2006

  • Bento, Isabel; Carrondo, M. Arménia; Lindley, Peter F.
  • JBIC Journal of Biological Inorganic Chemistry, Vol. 11, Issue 5
  • DOI: 10.1007/s00775-006-0114-9

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

  • Bloch, Eric D.; Murray, Leslie J.; Queen, Wendy L.
  • Journal of the American Chemical Society, Vol. 133, Issue 37
  • DOI: 10.1021/ja205976v

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

  • Rieth, Adam J.; Tulchinsky, Yuri; Dincă, Mircea
  • Journal of the American Chemical Society, Vol. 138, Issue 30
  • DOI: 10.1021/jacs.6b05723

Interaction of hydrogen with accessible metal sites in the metal–organic frameworks M2(dhtp) (CPO-27-M; M = Ni, Co, Mg)
journal, January 2010

  • Dietzel, Pascal D. C.; Georgiev, Peter A.; Eckert, Juergen
  • Chemical Communications, Vol. 46, Issue 27
  • DOI: 10.1039/c0cc00091d

DFT insights into the adsorption of NH 3 -SCR related small gases in Mn-MOF-74
journal, January 2016

  • Zhang, Minhua; Huang, Xuewei; Chen, Yifei
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 41
  • DOI: 10.1039/C6CP05557E

First-Principles Study of Microporous Magnets M-MOF-74 (M = Ni, Co, Fe, Mn): the Role of Metal Centers
journal, August 2013

  • Zhang, Qiuju; Li, Baihai; Chen, Liang
  • Inorganic Chemistry, Vol. 52, Issue 16
  • DOI: 10.1021/ic400927m

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

  • Li, Ye-Fei; Aschauer, Ulrich; Chen, Jia
  • Accounts of Chemical Research, Vol. 47, Issue 11
  • DOI: 10.1021/ar400312t

Hydrogen adsorption in the metal–organic frameworks Fe2(dobdc) and Fe2(O2)(dobdc)
journal, January 2012

  • Queen, Wendy L.; Bloch, Eric D.; Brown, Craig M.
  • Dalton Transactions, Vol. 41, Issue 14
  • DOI: 10.1039/c2dt12138g

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

  • Zhou, Wei; Wu, Hui; Yildirim, Taner
  • Journal of the American Chemical Society, Vol. 130, Issue 46, p. 15268-15269
  • DOI: 10.1021/ja807023q

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

  • Gonzalez, Miguel I.; Mason, Jarad A.; Bloch, Eric D.
  • Chemical Science, Vol. 8, Issue 6
  • DOI: 10.1039/C7SC00449D

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

  • Parkes, Marie V.; Sava Gallis, Dorina F.; Greathouse, Jeffery A.
  • The Journal of Physical Chemistry C, Vol. 119, Issue 12
  • DOI: 10.1021/jp511789g

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
  • DOI: 10.1063/1.464913

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

  • Dietzel, Pascal D. C.; Blom, Richard; Fjellvåg, Helmer
  • European Journal of Inorganic Chemistry, Vol. 2008, Issue 23
  • DOI: 10.1002/ejic.200701284

High Pressure Excess Isotherms for Adsorption of Oxygen and Nitrogen in Zeolites
journal, September 2011

  • Wang, Yu; Helvensteijn, Bernardus; Nizamidin, Nabijan
  • Langmuir, Vol. 27, Issue 17
  • DOI: 10.1021/la201690x

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

  • Dietzel, Pascal D. C.; Johnsen, Rune E.; Blom, Richard
  • Chemistry - A European Journal, Vol. 14, Issue 8
  • DOI: 10.1002/chem.200701370

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

  • Rosi, Nathaniel L.; Kim, Jaheon; Eddaoudi, Mohamed
  • Journal of the American Chemical Society, Vol. 127, Issue 5, p. 1504-1518
  • DOI: 10.1021/ja045123o

Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999

  • Adamo, Carlo; Barone, Vincenzo
  • The Journal of Chemical Physics, Vol. 110, Issue 13
  • DOI: 10.1063/1.478522

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

  • Yu, Decai; Yazaydin, A. Ozgur; Lane, Joseph R.
  • Chemical Science, Vol. 4, Issue 9
  • DOI: 10.1039/c3sc51319j

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

  • Alezi, Dalal; Belmabkhout, Youssef; Suyetin, Mikhail
  • Journal of the American Chemical Society, Vol. 137, Issue 41
  • DOI: 10.1021/jacs.5b07053

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

  • Grimme, Stefan
  • Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
  • DOI: 10.1002/jcc.20495

Cu-ZSM-5 Zeolites for the Formation of Methanol from Methane and Oxygen: Probing the Active Sites and Spectator Species
journal, June 2010

  • Beznis, Nadzeya V.; Weckhuysen, Bert M.; Bitter, Johannes H.
  • Catalysis Letters, Vol. 138, Issue 1-2
  • DOI: 10.1007/s10562-010-0380-6

Intriguing differences in hydrogen adsorption in CPO-27 materials induced by metal substitution
journal, January 2015

  • Rosnes, Mali H.; Opitz, Martin; Frontzek, Matthias
  • Journal of Materials Chemistry A, Vol. 3, Issue 9
  • DOI: 10.1039/C4TA05794E

Rationale for mixing exact exchange with density functional approximations
journal, December 1996

  • Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron
  • The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985
  • DOI: 10.1063/1.472933

Application of metal–organic frameworks with coordinatively unsaturated metal sites in storage and separation of methane and carbon dioxide
journal, January 2009

  • Dietzel, Pascal D. C.; Besikiotis, Vasileios; Blom, Richard
  • Journal of Materials Chemistry, Vol. 19, Issue 39, p. 7362-7370
  • DOI: 10.1039/b911242a

O 2 Adsorption and Dissociation on A Hydrogenated Anatase (101) Surface
journal, February 2014

  • Liu, Liangliang; Liu, Qin; Zheng, Yongping
  • The Journal of Physical Chemistry C, Vol. 118, Issue 7
  • DOI: 10.1021/jp408221x

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

  • Robert, Parr,; Chengteh, Lee,; Weitao, Yang,
  • The University of North Carolina at Chapel Hill University Libraries
  • DOI: 10.17615/zrp0-ry04

Adsorption and Reactions of O₂ on Anatase TiO₂
text, January 2014

  • Chen, Jia; Aschauer, Ulrich Johannes; Li, Ye-Fei
  • American Chemical Society
  • DOI: 10.7892/boris.72981