Understanding gas adsorption selectivity in IRMOF‐8 using molecular simulation

Pillai, Renjith S. and Pinto, Moisés L. and Pires, João and Jorge, Miguel and Gomes, José R. B. (2015) Understanding gas adsorption selectivity in IRMOF‐8 using molecular simulation. ACS Applied Materials and Interfaces, 7 (1). pp. 624-637. ISSN 1944-8252 (https://doi.org/10.1021/am506793b)

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Abstract

Grand canonical Monte Carlo simulations were used to explore the adsorption behavior of methane, ethane, ethylene, and carbon dioxide in isoreticular metal–organic frameworks, IRMOF-1, noninterpenetrated IRMOF-8, and interpenetrated IRMOF-8. The simulated isotherms are compared with experimentally measured isotherms, when available, and a good agreement is observed. In the case of IRMOF-8, the agreement is much better for the interpenetrated model than for the noninterpenetrated model, suggesting that the experimental data was obtained on an essentially interpenetrated structure. Simulations show that carbon dioxide is preferentially adsorbed over methane, and a selective adsorption at low pressures of ethane over ethylene, especially in the case of IRMOF-8, confirm recent experimental results. Analysis of simulation results on both the interpenetrated and the noninterpenetrated structures shows that interpenetration is responsible for the higher adsorbed amounts of ethane at low pressures (<100 kPa) and for the interesting selectivity for ethane in ethane/ethylene binary mixtures. Van der Waals interactions seem to be enhanced in the interpenetrated structure, favoring ethane adsorption. This indicates that interpenetrated MOF structures may be of interest for the separation of small gas molecules.

ORCID iDs

Pillai, Renjith S., Pinto, Moisés L., Pires, João, Jorge, Miguel ORCID logoORCID: https://orcid.org/0000-0003-3009-4725 and Gomes, José R. B.;
  • Item type:Article
    ID code:54057
    Dates:
    Date
    Event
    14 January 2015
    Published
    18 December 2014
    Published Online
    18 December 2014
    Accepted
    Notes:This document is the unedited Author's version of a Submitted Work that was subsequently accepted for publication in ACS Applied Materials and Interfaces, copyright © American Chemical Society after peer review. To access the final edited and published work see http://doi.org/10.1021/am506793b.
    Subjects:Technology > Chemical engineering
    Department:Faculty of Engineering > Chemical and Process Engineering
    Depositing user: Pure Administrator
    Date deposited:25 Aug 2015 08:35
    Last modified:11 Nov 2024 11:06
    URI:https://strathprints.strath.ac.uk/id/eprint/54057
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