skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: First-principles Hubbard U approach for small molecule binding in metal-organic frameworks

Authors:
 [1];  [2];  [3]; ORCiD logo [4];  [5]
  1. Department of Chemistry, University of California, Berkeley, California 94720, USA, Mesosphere, Inc., San Francisco, California 94105, USA
  2. Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720, USA, Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA, Synopsys, Inc., Mountain View, California 94043, USA
  3. Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland
  4. Department of Chemistry, University of California, Berkeley, California 94720, USA, Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720, USA, Laboratory of Molecular Simulation, Institut des Sciences et Ingénierie Chimiques, Valais Ecole Polytechnique Fédérale de Lausanne (EPFL), Rue de l’Industrie 17, CH-1951 Sion, Switzerland
  5. Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA, Department of Physics, University of California, Berkeley, California 94720, USA, Kavli Energy NanoSciences Institute at Berkeley, Berkeley, California 94720, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1250584
Grant/Contract Number:  
AC02-05CH11231; SC0001015
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 144 Journal Issue: 17; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Mann, Gregory W., Lee, Kyuho, Cococcioni, Matteo, Smit, Berend, and Neaton, Jeffrey B. First-principles Hubbard U approach for small molecule binding in metal-organic frameworks. United States: N. p., 2016. Web. doi:10.1063/1.4947240.
Mann, Gregory W., Lee, Kyuho, Cococcioni, Matteo, Smit, Berend, & Neaton, Jeffrey B. First-principles Hubbard U approach for small molecule binding in metal-organic frameworks. United States. doi:10.1063/1.4947240.
Mann, Gregory W., Lee, Kyuho, Cococcioni, Matteo, Smit, Berend, and Neaton, Jeffrey B. Sat . "First-principles Hubbard U approach for small molecule binding in metal-organic frameworks". United States. doi:10.1063/1.4947240.
@article{osti_1250584,
title = {First-principles Hubbard U approach for small molecule binding in metal-organic frameworks},
author = {Mann, Gregory W. and Lee, Kyuho and Cococcioni, Matteo and Smit, Berend and Neaton, Jeffrey B.},
abstractNote = {},
doi = {10.1063/1.4947240},
journal = {Journal of Chemical Physics},
number = 17,
volume = 144,
place = {United States},
year = {2016},
month = {5}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1063/1.4947240

Citation Metrics:
Cited by: 7 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

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


Targeted synthesis of electroactive porous organic frameworks containing triphenyl phosphine moieties
journal, October 2013

  • Pei, Cuiying; Ben, Teng; Guo, Han
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 371, Issue 2000
  • DOI: 10.1098/rsta.2012.0312

Heats of Adsorption of CO and CO 2 in Metal–Organic Frameworks: Quantum Mechanical Study of CPO-27-M (M = Mg, Ni, Zn)
journal, October 2011

  • Valenzano, Loredana; Civalleri, Bartolomeo; Sillar, Kaido
  • The Journal of Physical Chemistry C, Vol. 115, Issue 44
  • DOI: 10.1021/jp205869k

Spin Signature of Nonlocal Correlation Binding in Metal-Organic Frameworks
journal, September 2015


Ab initio carbon capture in open-site metal–organic frameworks
journal, August 2012

  • Dzubak, Allison L.; Lin, Li-Chiang; Kim, Jihan
  • Nature Chemistry, Vol. 4, Issue 10
  • DOI: 10.1038/nchem.1432

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

Water Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF
journal, November 2010

  • Grajciar, Lukáš; Bludský, Ota; Nachtigall, Petr
  • The Journal of Physical Chemistry Letters, Vol. 1, Issue 23
  • DOI: 10.1021/jz101378z

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

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

  • Lee, Kyuho; Howe, Joshua D.; Lin, Li-Chiang
  • Chemistry of Materials, Vol. 27, Issue 3, p. 668-678
  • DOI: 10.1021/cm502760q

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

Perspective: Treating electron over-delocalization with the DFT+U method
journal, June 2015

  • Kulik, Heather J.
  • The Journal of Chemical Physics, Vol. 142, Issue 24
  • DOI: 10.1063/1.4922693

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

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


Molecular and solid-state tests of density functional approximations: LSD, GGAs, and meta-GGAs
journal, January 1999


First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method
journal, January 1997

  • Anisimov, Vladimir I.; Aryasetiawan, F.; Lichtenstein, A. I.
  • Journal of Physics: Condensed Matter, Vol. 9, Issue 4, p. 767-808
  • DOI: 10.1088/0953-8984/9/4/002

Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
journal, December 1982


Reformulation of the LDA + U method for a local-orbital basis
journal, July 1998

  • Pickett, W. E.; Erwin, S. C.; Ethridge, E. C.
  • Physical Review B, Vol. 58, Issue 3, p. 1201-1209
  • DOI: 10.1103/PhysRevB.58.1201

A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+
journal, October 2008

  • Kulik, Heather J.; Marzari, Nicola
  • The Journal of Chemical Physics, Vol. 129, Issue 13
  • DOI: 10.1063/1.2987444

Performance on molecules, surfaces, and solids of the Wu-Cohen GGA exchange-correlation energy functional
journal, March 2007


Understanding Trends in CO 2 Adsorption in Metal–Organic Frameworks with Open-Metal Sites
journal, February 2014

  • Poloni, Roberta; Lee, Kyuho; Berger, Robert F.
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 5
  • DOI: 10.1021/jz500202x

Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal–Organic Frameworks
journal, March 2014

  • Lin, Li-Chiang; Lee, Kyuho; Gagliardi, Laura
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 4
  • DOI: 10.1021/ct500094w

Ab initio evaluation of Coulomb and exchange parameters for DFT + U calculations
journal, October 2007


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

  • Poloni, Roberta; Smit, Berend; Neaton, Jeffrey B.
  • The Journal of Physical Chemistry A, Vol. 116, Issue 20
  • DOI: 10.1021/jp302190v

Simulation of Heme Using DFT + U:  A Step toward Accurate Spin-State Energetics
journal, June 2007

  • Scherlis, Damián A.; Cococcioni, Matteo; Sit, Patrick
  • The Journal of Physical Chemistry B, Vol. 111, Issue 25, p. 7384-7391
  • DOI: 10.1021/jp070549l

Pseudopotentials for high-throughput DFT calculations
journal, January 2014


Deconstructing the Crystal Structures of Metal–Organic Frameworks and Related Materials into Their Underlying Nets
journal, September 2011

  • O’Keeffe, Michael; Yaghi, Omar M.
  • Chemical Reviews, Vol. 112, Issue 2, p. 675-702
  • DOI: 10.1021/cr200205j

Linear response approach to the calculation of the effective interaction parameters in the LDA + U method
journal, January 2005


Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems
journal, July 2013

  • Himmetoglu, Burak; Floris, Andrea; de Gironcoli, Stefano
  • International Journal of Quantum Chemistry, Vol. 114, Issue 1
  • DOI: 10.1002/qua.24521

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

  • Odoh, Samuel O.; Cramer, Christopher J.; Truhlar, Donald G.
  • Chemical Reviews, Vol. 115, Issue 12
  • DOI: 10.1021/cr500551h

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

Systematic study of first-row transition-metal diatomic molecules: A self-consistent DFT+U approach
journal, September 2010

  • Kulik, Heather J.; Marzari, Nicola
  • The Journal of Chemical Physics, Vol. 133, Issue 11
  • DOI: 10.1063/1.3489110

Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations
journal, July 2008

  • Mosey, Nicholas J.; Liao, Peilin; Carter, Emily A.
  • The Journal of Chemical Physics, Vol. 129, Issue 1
  • DOI: 10.1063/1.2943142

Screening of Metal−Organic Frameworks for Carbon Dioxide Capture from Flue Gas Using a Combined Experimental and Modeling Approach
journal, December 2009

  • Yazaydın, A. Özgür; Snurr, Randall Q.; Park, Tae-Hong
  • Journal of the American Chemical Society, Vol. 131, Issue 51
  • DOI: 10.1021/ja9057234

Orbital-dependent density functionals: Theory and applications
journal, January 2008


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


CO Adsorption and Oxidation on Ceria Surfaces from DFT+U Calculations
journal, May 2008

  • Huang, Min; Fabris, Stefano
  • The Journal of Physical Chemistry C, Vol. 112, Issue 23
  • DOI: 10.1021/jp709898r

Carbon Dioxide Capture in Metal–Organic Frameworks
journal, September 2011

  • Sumida, Kenji; Rogow, David L.; Mason, Jarad A.
  • Chemical Reviews, Vol. 112, Issue 2, p. 724-781
  • DOI: 10.1021/cr2003272

A Linear Response DFT+ U Study of Trends in the Oxygen Evolution Activity of Transition Metal Rutile Dioxides
journal, February 2015

  • Xu, Zhongnan; Rossmeisl, Jan; Kitchin, John R.
  • The Journal of Physical Chemistry C, Vol. 119, Issue 9
  • DOI: 10.1021/jp511426q

Electronic states and magnetic structure at the Co 3 O 4 (110) surface: A first-principles study
journal, February 2012


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

Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991

  • Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K.
  • Physical Review B, Vol. 44, Issue 3, p. 943-954
  • DOI: 10.1103/PhysRevB.44.943

High-throughput screening of small-molecule adsorption in MOF
journal, January 2013

  • Canepa, Pieremanuele; Arter, Calvin A.; Conwill, Eliot M.
  • Journal of Materials Chemistry A, Vol. 1, Issue 43
  • DOI: 10.1039/c3ta12395b

Metal−Organic Frameworks with Exceptionally High Capacity for Storage of Carbon Dioxide at Room Temperature
journal, December 2005

  • Millward, Andrew R.; Yaghi, Omar M.
  • Journal of the American Chemical Society, Vol. 127, Issue 51, p. 17998-17999
  • DOI: 10.1021/ja0570032

Electronic structure and bonding properties of cobalt oxide in the spinel structure
journal, June 2011


Cooperative insertion of CO2 in diamine-appended metal-organic frameworks
journal, March 2015

  • McDonald, Thomas M.; Mason, Jarad A.; Kong, Xueqian
  • Nature, Vol. 519, Issue 7543
  • DOI: 10.1038/nature14327

Capture of Carbon Dioxide from Air and Flue Gas in the Alkylamine-Appended Metal–Organic Framework mmen-Mg2(dobpdc)
journal, April 2012

  • McDonald, Thomas M.; Lee, Woo Ram; Mason, Jarad A.
  • Journal of the American Chemical Society, Vol. 134, Issue 16, p. 7056-7065
  • DOI: 10.1021/ja300034j

Large-scale screening of hypothetical metal–organic frameworks
journal, November 2011

  • Wilmer, Christopher E.; Leaf, Michael; Lee, Chang Yeon
  • Nature Chemistry, Vol. 4, Issue 2, p. 83-89
  • DOI: 10.1038/nchem.1192

Computational screening of porous metal-organic frameworks and zeolites for the removal of SO 2 and NO x from flue gases
journal, April 2014

  • Sun, Weizhen; Lin, Li-Chiang; Peng, Xuan
  • AIChE Journal, Vol. 60, Issue 6
  • DOI: 10.1002/aic.14467

Comprehensive study of carbon dioxide adsorption in the metal–organic frameworks M 2 (dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)
journal, January 2014

  • Queen, Wendy L.; Hudson, Matthew R.; Bloch, Eric D.
  • Chem. Sci., Vol. 5, Issue 12
  • DOI: 10.1039/C4SC02064B

Oxidation energies of transition metal oxides within the GGA + U framework
journal, May 2006


The Chemistry and Applications of Metal-Organic Frameworks
journal, August 2013

  • Furukawa, H.; Cordova, K. E.; O'Keeffe, M.
  • Science, Vol. 341, Issue 6149, p. 1230444-1230444
  • DOI: 10.1126/science.1230444

Metal–organic frameworks: a new class of porous materials
journal, August 2004


A charge-disproportionate ordered state with δ = 0.75 in a chemically sensitive donor/acceptor D δ+ 2 A 2δ− layered framework
journal, January 2015

  • Fukunaga, Hiroki; Yoshino, Takafumi; Sagayama, Hajime
  • Chemical Communications, Vol. 51, Issue 37
  • DOI: 10.1039/C5CC01633A

B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals
journal, January 2008

  • Civalleri, Bartolomeo; Zicovich-Wilson, Claudio M.; Valenzano, Loredana
  • CrystEngComm, Vol. 10, Issue 4
  • DOI: 10.1039/B715018K

Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent Hubbard U Approach
journal, September 2006


Study of van der Waals bonding and interactions in metal organic framework materials
journal, March 2014


First-principles study of electronic and structural properties of CuO
journal, September 2011

  • Himmetoglu, Burak; Wentzcovitch, Renata M.; Cococcioni, Matteo
  • Physical Review B, Vol. 84, Issue 11
  • DOI: 10.1103/PhysRevB.84.115108