Performance of van der Waals Corrected Functionals for Guest Adsorption in the M2 (dobdc) Metal–Organic Frameworks
Abstract
Small-molecule binding in metal-organic frameworks (MOFs) can be accurately studied both experimentally and computationally, provided the proper tools are employed. Herein, we compare and contrast properties associated with guest binding by means of density functional theory (DFT) calculations using nine different functionals for the M2(dobdc) (dobdc4- = 2,5-dioxido,1,4-benzenedicarboxylate) series, where M = Mg, Mn, Fe, Co, Ni, Cu, and Zn. Additionally, we perform Quantum Monte Carlo (QMC) calculations for one system to determine if this method can be used to assess the performance of DFT. We also make comparisons with previously published experimental results for carbon dioxide and water and present new methane neutron powder diffraction (NPD) data for further comparison. All of the functionals are able to predict the experimental variation in the binding energy from one metal to the next; however, the interpretation of the performance of the functionals depends on which value is taken as the reference. On the one hand, if we compare against experimental values, we would conclude that the optB86b-vdW and optB88-vdW functionals systematically overestimate the binding strength, while the second generation of van der Waals (vdW) nonlocal functionals (vdw-DF2 and revvdW- DF2) correct for this providing a good description of binding energies. Onmore »
- Authors:
-
- Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, United States, Department of Materials Science and Engineering, University of Maryland, College Park, Maryland 20742 United States
- Kavli Energy Nanosciences Institute at Berkeley, Berkeley, California 94720, United States
- Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, United States, Department of Chemical and Biomolecular Engineering, University of Delaware, Newark, Delaware 19716, United States
- Department of Earth Sciences, Thomas Young Centre and London Centre for Nanotechnology, University College London, Gower Street, London WC1E 6BT, United Kingdom
- London Centre for Nanotechnology and Department of Physics and Astronomy, Thomas Young Centre, University College London, Gower Street, London WC1E 6BT, United Kingdom
- Institut des Sciences et Ingénierie Chimiques, Valais, Ecole Polytechnique Fédérale de Lausanne, Rue de l’Industrie 17, CH-1951 Sion, Switzerland
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Northwestern Univ., Evanston, IL (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Gas Separations Relevant to Clean Energy Technologies (CGS); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); European Union (EU)
- OSTI Identifier:
- 1372708
- Alternate Identifier(s):
- OSTI ID: 1508244; OSTI ID: 1530287
- Grant/Contract Number:
- SC0001015; 616121; 666983; AC05-00OR22725; AC02-06CH11357; AC02-05CH11231
- Resource Type:
- Published Article
- Journal Name:
- Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
- Additional Journal Information:
- Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Volume: 121 Journal Issue: 21; Journal ID: ISSN 1089-5639
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Vlaisavljevich, Bess, Huck, Johanna, Hulvey, Zeric, Lee, Kyuho, Mason, Jarad A., Neaton, Jeffrey B., Long, Jeffrey R., Brown, Craig M., Alfè, Dario, Michaelides, Angelos, and Smit, Berend. Performance of van der Waals Corrected Functionals for Guest Adsorption in the M2 (dobdc) Metal–Organic Frameworks. United States: N. p., 2017.
Web. doi:10.1021/acs.jpca.7b00076.
Vlaisavljevich, Bess, Huck, Johanna, Hulvey, Zeric, Lee, Kyuho, Mason, Jarad A., Neaton, Jeffrey B., Long, Jeffrey R., Brown, Craig M., Alfè, Dario, Michaelides, Angelos, & Smit, Berend. Performance of van der Waals Corrected Functionals for Guest Adsorption in the M2 (dobdc) Metal–Organic Frameworks. United States. https://doi.org/10.1021/acs.jpca.7b00076
Vlaisavljevich, Bess, Huck, Johanna, Hulvey, Zeric, Lee, Kyuho, Mason, Jarad A., Neaton, Jeffrey B., Long, Jeffrey R., Brown, Craig M., Alfè, Dario, Michaelides, Angelos, and Smit, Berend. Mon .
"Performance of van der Waals Corrected Functionals for Guest Adsorption in the M2 (dobdc) Metal–Organic Frameworks". United States. https://doi.org/10.1021/acs.jpca.7b00076.
@article{osti_1372708,
title = {Performance of van der Waals Corrected Functionals for Guest Adsorption in the M2 (dobdc) Metal–Organic Frameworks},
author = {Vlaisavljevich, Bess and Huck, Johanna and Hulvey, Zeric and Lee, Kyuho and Mason, Jarad A. and Neaton, Jeffrey B. and Long, Jeffrey R. and Brown, Craig M. and Alfè, Dario and Michaelides, Angelos and Smit, Berend},
abstractNote = {Small-molecule binding in metal-organic frameworks (MOFs) can be accurately studied both experimentally and computationally, provided the proper tools are employed. Herein, we compare and contrast properties associated with guest binding by means of density functional theory (DFT) calculations using nine different functionals for the M2(dobdc) (dobdc4- = 2,5-dioxido,1,4-benzenedicarboxylate) series, where M = Mg, Mn, Fe, Co, Ni, Cu, and Zn. Additionally, we perform Quantum Monte Carlo (QMC) calculations for one system to determine if this method can be used to assess the performance of DFT. We also make comparisons with previously published experimental results for carbon dioxide and water and present new methane neutron powder diffraction (NPD) data for further comparison. All of the functionals are able to predict the experimental variation in the binding energy from one metal to the next; however, the interpretation of the performance of the functionals depends on which value is taken as the reference. On the one hand, if we compare against experimental values, we would conclude that the optB86b-vdW and optB88-vdW functionals systematically overestimate the binding strength, while the second generation of van der Waals (vdW) nonlocal functionals (vdw-DF2 and revvdW- DF2) correct for this providing a good description of binding energies. On the other hand, if the QMC calculation is taken as the reference then all of the nonlocal functionals yield results that fall just outside the error of the higher-level calculation. The empirically corrected vdW functionals are in reasonable agreement with experimental heat of adsorptions but under bind when compared with QMC, while Perdew-Burke-Ernzerhof fails by more than 20 kJ/mol regardless of which reference is employed. All of the functionals, with the exception of vdW-DF2, predict reasonable framework and guest binding geometries when compared with NPD measurements. The newest of the functionals considered, rev-vdW-DF2, should be used in place of vdWDF2, as it yields improved bond distances with similar quality binding energies.},
doi = {10.1021/acs.jpca.7b00076},
journal = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},
number = 21,
volume = 121,
place = {United States},
year = {Mon Apr 24 00:00:00 EDT 2017},
month = {Mon Apr 24 00:00:00 EDT 2017}
}
https://doi.org/10.1021/acs.jpca.7b00076
Web of Science
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
Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited
journal, April 2010
- Casula, Michele; Moroni, Saverio; Sorella, Sandro
- The Journal of Chemical Physics, Vol. 132, Issue 15
Metal-dioxidoterephthalate MOFs of the MOF-74 type: Microporous basic catalysts with well-defined active sites
journal, August 2014
- Valvekens, Pieterjan; Vandichel, Matthias; Waroquier, Michel
- Journal of Catalysis, Vol. 317
Density Functionals with Broad Applicability in Chemistry
journal, February 2008
- Zhao, Yan; Truhlar, Donald G.
- Accounts of Chemical Research, Vol. 41, Issue 2
Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory
journal, May 2015
- Lee, Jason S.; Vlaisavljevich, Bess; Britt, David K.
- Advanced Materials, Vol. 27, Issue 38
van der Waals density functional made accurate
journal, March 2014
- Hamada, Ikutaro
- Physical Review B, Vol. 89, Issue 12
Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal–Organic Frameworks
journal, June 2016
- Mercado, Rocio; Vlaisavljevich, Bess; Lin, Li-Chiang
- The Journal of Physical Chemistry C, Vol. 120, Issue 23
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
Design of a Metal–Organic Framework with Enhanced Back Bonding for Separation of N 2 and CH 4
journal, December 2013
- Lee, Kyuho; Isley, William C.; Dzubak, Allison L.
- Journal of the American Chemical Society, Vol. 136, Issue 2
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
Smooth relativistic Hartree–Fock pseudopotentials for H to Ba and Lu to Hg
journal, May 2005
- Trail, J. R.; Needs, R. J.
- The Journal of Chemical Physics, Vol. 122, Issue 17
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
Equation of state of hexagonal closed packed iron under Earth’s core conditions from quantum Monte Carlo calculations
journal, January 2009
- Sola, E.; Brodholt, J. P.; Alfè, D.
- Physical Review B, Vol. 79, Issue 2
Rietveld refinement guidelines
journal, February 1999
- McCusker, L. B.; Von Dreele, R. B.; Cox, D. E.
- Journal of Applied Crystallography, Vol. 32, Issue 1
Carbon Dioxide Capture: Prospects for New Materials
journal, July 2010
- D'Alessandro, Deanna M.; Smit, Berend; Long, Jeffrey R.
- Angewandte Chemie International Edition, Vol. 49, Issue 35, p. 6058-6082
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
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
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
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
Chemical accuracy for the van der Waals density functional
journal, December 2009
- Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos
- Journal of Physics: Condensed Matter, Vol. 22, Issue 2
Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better?
journal, April 2017
- Witte, Jonathon; Mardirossian, Narbe; Neaton, Jeffrey B.
- Journal of Chemical Theory and Computation, Vol. 13, Issue 5
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
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
journal, October 2011
- Momma, Koichi; Izumi, Fujio
- Journal of Applied Crystallography, Vol. 44, Issue 6
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
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
First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications
journal, March 2017
- Hermann, Jan; DiStasio, Robert A.; Tkatchenko, Alexandre
- Chemical Reviews, Vol. 117, Issue 6
Communication: Water on hexagonal boron nitride from diffusion Monte Carlo
journal, May 2015
- Al-Hamdani, Yasmine S.; Ma, Ming; Alfè, Dario
- The Journal of Chemical Physics, Vol. 142, Issue 18
Understanding the Adsorption Mechanism of C 2 H 2 , CO 2 , and CH 4 in Isostructural Metal–Organic Frameworks with Coordinatively Unsaturated Metal Sites
journal, January 2013
- Hou, Xin-Juan; He, Peng; Li, Huiquan
- The Journal of Physical Chemistry C, Vol. 117, Issue 6
Molecular Dynamics Simulations of Breathing MOFs: Structural Transformations of MIL-53(Cr) upon Thermal Activation and CO 2 Adsorption
journal, October 2008
- Salles, Fabrice; Ghoufi, Aziz; Maurin, Guillaume
- Angewandte Chemie International Edition, Vol. 47, Issue 44
Thermodynamic screening of metal-substituted MOFs for carbon capture
journal, January 2013
- Koh, Hyun Seung; Rana, Malay Kumar; Hwang, Jinhyung
- Physical Chemistry Chemical Physics, Vol. 15, Issue 13
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
Adsorption Sites and Binding Nature of CO 2 in Prototypical Metal−Organic Frameworks: A Combined Neutron Diffraction and First-Principles Study
journal, June 2010
- Wu, Hui; Simmons, Jason M.; Srinivas, Gadipelli
- The Journal of Physical Chemistry Letters, Vol. 1, Issue 13
Site-Specific CO2 Adsorption and Zero Thermal Expansion in an Anisotropic Pore Network
journal, December 2011
- Queen, Wendy L.; Brown, Craig M.; Britt, David K.
- The Journal of Physical Chemistry C, Vol. 115, Issue 50, p. 24915-24919
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
Solvothermal Synthesis of Fe-MOF-74 and Its Catalytic Properties in Phenol Hydroxylation
journal, January 2010
- Bhattacharjee, Samiran; Choi, Jung-Sik; Yang, Seung-Tae
- Journal of Nanoscience and Nanotechnology, Vol. 10, Issue 1
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
Adsorption on Fe-MOF-74 for C1–C3 Hydrocarbon Separation
journal, June 2013
- Verma, Pragya; Xu, Xuefei; Truhlar, Donald G.
- The Journal of Physical Chemistry C, Vol. 117, Issue 24
Selective adsorption of ethylene over ethane and propylene over propane in the metal–organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Zn)
journal, January 2013
- Geier, Stephen J.; Mason, Jarad A.; Bloch, Eric D.
- Chemical Science, Vol. 4, Issue 5
Dramatic Tuning of Carbon Dioxide Uptake via Metal Substitution in a Coordination Polymer with Cylindrical Pores
journal, August 2008
- Caskey, Stephen R.; Wong-Foy, Antek G.; Matzger, Adam J.
- Journal of the American Chemical Society, Vol. 130, Issue 33, p. 10870-10871
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010
- Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
- The Journal of Chemical Physics, Vol. 132, Issue 15
A water-based and high space-time yield synthetic route to MOF Ni 2 (dhtp) and its linker 2,5-dihydroxyterephthalic acid
journal, January 2014
- Cadot, Stéphane; Veyre, Laurent; Luneau, Dominique
- J. Mater. Chem. A, Vol. 2, Issue 42
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
Effect of the damping function in dispersion corrected density functional theory
journal, March 2011
- Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars
- Journal of Computational Chemistry, Vol. 32, Issue 7
Development of Computational Methodologies for Metal–Organic Frameworks and Their Application in Gas Separations
journal, July 2013
- Yang, Qingyuan; Liu, Dahuan; Zhong, Chongli
- Chemical Reviews, Vol. 113, Issue 10
High-Capacity Methane Storage in Metal−Organic Frameworks M 2 (dhtp): The Important Role of Open Metal Sites
journal, April 2009
- Wu, Hui; Zhou, Wei; Yildirim, Taner
- Journal of the American Chemical Society, Vol. 131, Issue 13
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
Accurate Adsorption Thermodynamics of Small Alkanes in Zeolites. Ab initio Theory and Experiment for H-Chabazite
journal, March 2015
- Piccini, GiovanniMaria; Alessio, Maristella; Sauer, Joachim
- The Journal of Physical Chemistry C, Vol. 119, Issue 11
First-principles Hubbard U approach for small molecule binding in metal-organic frameworks
journal, May 2016
- Mann, Gregory W.; Lee, Kyuho; Cococcioni, Matteo
- The Journal of Chemical Physics, Vol. 144, Issue 17
Tuning Metal–Organic Frameworks with Open-Metal Sites and Its Origin for Enhancing CO 2 Affinity by Metal Substitution
journal, March 2012
- Park, Joonho; Kim, Heejin; Han, Sang Soo
- The Journal of Physical Chemistry Letters, Vol. 3, Issue 7
EXPGUI , a graphical user interface for GSAS
journal, April 2001
- Toby, Brian H.
- Journal of Applied Crystallography, Vol. 34, Issue 2
Effect of Anharmonicity on Adsorption Thermodynamics
journal, May 2014
- Piccini, GiovanniMaria; Sauer, Joachim
- Journal of Chemical Theory and Computation, Vol. 10, Issue 6
Orbital-dependent density functionals: Theory and applications
journal, January 2008
- Kümmel, Stephan; Kronik, Leeor
- Reviews of Modern Physics, Vol. 80, Issue 1
Adsorbate-induced lattice deformation in IRMOF-74 series
journal, January 2017
- Jawahery, Sudi; Simon, Cory M.; Braun, Efrem
- Nature Communications, Vol. 8, Issue 1
Higher-accuracy van der Waals density functional
journal, August 2010
- Lee, Kyuho; Murray, Éamonn D.; Kong, Lingzhu
- Physical Review B, Vol. 82, Issue 8
Extension of the Universal Force Field for Metal–Organic Frameworks
journal, September 2016
- Coupry, Damien E.; Addicoat, Matthew A.; Heine, Thomas
- Journal of Chemical Theory and Computation, Vol. 12, Issue 10
Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal–Organic Frameworks: The Effect of Lateral Interactions for Methane/CPO-27-Mg
journal, September 2012
- Sillar, Kaido; Sauer, Joachim
- Journal of the American Chemical Society, Vol. 134, Issue 44
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
journal, November 2006
- Zhao, Yan; Truhlar, Donald G.
- The Journal of Chemical Physics, Vol. 125, Issue 19, Article No. 194101
Computational Chemistry Methods for Nanoporous Materials
journal, September 2016
- Evans, Jack D.; Fraux, Guillaume; Gaillac, Romain
- Chemistry of Materials, Vol. 29, Issue 1
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
Dispersion-Corrected Mean-Field Electronic Structure Methods
journal, April 2016
- Grimme, Stefan; Hansen, Andreas; Brandenburg, Jan Gerit
- Chemical Reviews, Vol. 116, Issue 9
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
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
journal, September 2012
- Klimeš, Jiří; Michaelides, Angelos
- The Journal of Chemical Physics, Vol. 137, Issue 12
Computational and Experimental Studies on the Adsorption of CO, N 2 , and CO 2 on Mg-MOF-74
journal, June 2010
- Valenzano, L.; Civalleri, B.; Chavan, S.
- The Journal of Physical Chemistry C, Vol. 114, Issue 25
Dispersion interactions in density-functional theory
journal, December 2009
- Johnson, Erin R.; Mackie, Iain D.; DiLabio, Gino A.
- Journal of Physical Organic Chemistry, Vol. 22, Issue 12
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
Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional
journal, January 2014
- Berland, Kristian; Hyldgaard, Per
- Physical Review B, Vol. 89, Issue 3
Methane Storage in Metal-Substituted Metal–Organic Frameworks: Thermodynamics, Usable Capacity, and the Impact of Enhanced Binding Sites
journal, January 2014
- Rana, Malay Kumar; Koh, Hyun Seung; Zuberi, Haroon
- The Journal of Physical Chemistry C, Vol. 118, Issue 6
Comparing van der Waals Density Functionals for CO 2 Adsorption in Metal Organic Frameworks
journal, August 2012
- Rana, Malay Kumar; Koh, Hyun Seung; Hwang, Jinhyung
- The Journal of Physical Chemistry C, Vol. 116, Issue 32
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
Density functional theory with London dispersion corrections: Density functional theory with London dispersion corrections
journal, March 2011
- Grimme, Stefan
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 1, Issue 2
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
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
Oxidation energies of transition metal oxides within the framework
journal, May 2006
- Wang, Lei; Maxisch, Thomas; Ceder, Gerbrand
- Physical Review B, Vol. 73, Issue 19
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
Metal-Organic Frameworks M-MOF-74 and M-MIL-100: Comparison of Textural, Acidic, and Catalytic Properties
journal, June 2016
- Palomino Cabello, Carlos; Gómez-Pozuelo, Gema; Opanasenko, Maksym
- ChemPlusChem, Vol. 81, Issue 8
Very Large Swelling in Hybrid Frameworks: A Combined Computational and Powder Diffraction Study
journal, November 2005
- Mellot-Draznieks, Caroline; Serre, Christian; Surblé, Suzy
- Journal of the American Chemical Society, Vol. 127, Issue 46
Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces
journal, June 2010
- Tkatchenko, Alexandre; Romaner, Lorenz; Hofmann, Oliver T.
- MRS Bulletin, Vol. 35, Issue 6
Prediction of the Conditions for Breathing of Metal Organic Framework Materials Using a Combination of X-ray Powder Diffraction, Microcalorimetry, and Molecular Simulation
journal, September 2008
- Llewellyn, Philip L.; Maurin, Guillaume; Devic, Thomas
- Journal of the American Chemical Society, Vol. 130, Issue 38
Continuum variational and diffusion quantum Monte Carlo calculations
journal, December 2009
- Needs, R. J.; Towler, M. D.; Drummond, N. D.
- Journal of Physics: Condensed Matter, Vol. 22, Issue 2
Increasing the Density of Adsorbed Hydrogen with Coordinatively Unsaturated Metal Centers in Metal−Organic Frameworks
journal, May 2008
- Liu, Yun; Kabbour, Houria; Brown, Craig M.
- Langmuir, Vol. 24, Issue 9
CO 2 Adsorption in Fe 2 (dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations
journal, May 2014
- Borycz, Joshua; Lin, Li-Chiang; Bloch, Eric D.
- The Journal of Physical Chemistry C, Vol. 118, Issue 23