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Issue 77, 2018
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First principles Monte Carlo simulations of unary and binary adsorption: CO2, N2, and H2O in Mg-MOF-74

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Abstract

Dative bonding of adsorbate molecules onto coordinatively-unsaturated metal sites in metal–organic frameworks can lead to unique adsorption selectivities. However, the distortion of the electron density during dative bonding poses a challenge for force-field-based simulations. Here, we report first principles Monte Carlo simulations with the PBE-D3 functional for the adsorption of CO2, N2, and H2O in Mg-MOF-74, and obtain accurate predictions of the unary isotherms without any of the adjustments or fitting often required for systems with strong adsorption sites. Simulations of binary CO2/N2 and H2O/CO2 mixtures yield selectivities of 200 and 160, respectively, and indicate that predictions from ideal adsorbed solution theory need to be viewed with caution.

Graphical abstract: First principles Monte Carlo simulations of unary and binary adsorption: CO2, N2, and H2O in Mg-MOF-74

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Publication details

The article was received on 29 Jul 2018, accepted on 17 Aug 2018 and first published on 17 Aug 2018


Article type: Communication
DOI: 10.1039/C8CC06178E
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Chem. Commun., 2018,54, 10816-10819

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    First principles Monte Carlo simulations of unary and binary adsorption: CO2, N2, and H2O in Mg-MOF-74

    E. O. Fetisov, M. S. Shah, J. R. Long, M. Tsapatsis and J. I. Siepmann, Chem. Commun., 2018, 54, 10816
    DOI: 10.1039/C8CC06178E

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