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Title: 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 » 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.« less

Authors:
ORCiD logo; ;  [1]; ; ;  [2]; ;  [3];  [4]; ORCiD logo [5]; ORCiD logo [6]
+ Show Author Affiliations
  1. 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
  2. Kavli Energy Nanosciences Institute at Berkeley, Berkeley, California 94720, United States
  3. 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
  4. Department of Earth Sciences, Thomas Young Centre and London Centre for Nanotechnology, University College London, Gower Street, London WC1E 6BT, United Kingdom
  5. London Centre for Nanotechnology and Department of Physics and Astronomy, Thomas Young Centre, University College London, Gower Street, London WC1E 6BT, United Kingdom
  6. 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.
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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
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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.
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@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}
}
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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
  • DOI: 10.1002/cplu.201600168

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
  • DOI: 10.1021/ja054900x

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
  • DOI: 10.1557/mrs2010.581

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
  • DOI: 10.1021/ja803899q

Continuum variational and diffusion quantum Monte Carlo calculations
journal, December 2009

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
  • DOI: 10.1021/la703864a

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
  • DOI: 10.1021/jp500313j
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