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  • Title: First principles Monte Carlo simulations of unary and binary adsorption: CO2, N2, and H2O in Mg-MOF-74.
    Author: Fetisov EO, Shah MS, Long JR, Tsapatsis M, Siepmann JI.
    Journal: Chem Commun (Camb); 2018 Sep 25; 54(77):10816-10819. PubMed ID: 30152487.
    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.
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