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Critical Factors in Computational Characterization of Hydrogen Storage in Metal–Organic Frameworks

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    Critical Factors in Computational Characterization of Hydrogen Storage in Metal–Organic Frameworks
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    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2018, 122, 33, 18957–18967
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    https://doi.org/10.1021/acs.jpcc.8b04021
    Published July 26, 2018
    Copyright © 2018 American Chemical Society
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    Abstract

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    Inconsistencies in high-pressure H2 adsorption data and a lack of comparative experiment–theory studies have made the evaluation of both new and existing metal–organic frameworks (MOFs) challenging in the context of hydrogen storage applications. In this work, we performed grand canonical Monte Carlo (GCMC) simulations in nearly 500 experimentally refined MOF structures to examine the variance in simulation results because of the equation of state, H2 potential, and the effect of density functional theory structural optimization. We find that hydrogen capacity at 77 K and 100 bar, as well as hydrogen 100-to-5 bar deliverable capacity, is correlated more strongly with the MOF pore volume than with the MOF surface area (the latter correlation is known as the Chahine’s rule). The tested methodologies provide consistent rankings of materials. In addition, four prototypical MOFs (MOF-74, CuBTC, ZIF-8, and MOF-5) with a range of surface areas, pore structures, and surface chemistries, representative of promising adsorbents for hydrogen storage, are evaluated in detail with both GCMC simulations and experimental measurements. Simulations with a three-site classical potential for H2 agree best with our experimental data except in the case of MOF-5, in which H2 adsorption is best replicated with a five-site potential. However, for the purpose of ranking materials, these two choices for H2 potential make little difference. More significantly, 100 bar loading estimates based on more accurate equations of state for the vapor–liquid equilibrium yield the best comparisons with the experiment.

    Copyright © 2018 American Chemical Society

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    Supporting Information

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jpcc.8b04021.

    • MOF synthesis and activation; X-ray diffraction patterns of activated MOFs; and relation between the density of H2 adsorbed in the set of MOFs and their pore volume (PDF)

    • Tabularized simulation results for experiential MOFs (TXT)

    • Tabularized simulation results for DFT-optimized MOFs (TXT)

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    Most electronic Supporting Information files are available without a subscription to ACS Web Editions. Such files may be downloaded by article for research use (if there is a public use license linked to the relevant article, that license may permit other uses). Permission may be obtained from ACS for other uses through requests via the RightsLink permission system: http://pubs.acs.org/page/copyright/permissions.html.

    Cited By

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    This article is cited by 25 publications.

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    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2018, 122, 33, 18957–18967
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jpcc.8b04021
    Published July 26, 2018
    Copyright © 2018 American Chemical Society
    Request reuse permissions

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