Predicting adsorption selectivities from pure gas isotherms for gas mixtures in metal-organic frameworks.

ABSTRACT: We perform Grand Canonical Monte Carlo simulations on a lattice of Mg²⁺ sites (GCMC) for adsorption of four binary A/B mixtures, CH₄/N₂, CO/N₂, CO₂/N₂, and CO₂/CH₄, in the metal-organic framework Mg₂(2,5-dioxidobenzedicarboxylate), also known as CPO-27-Mg or Mg-MOF-74. We present a mean field co-adsorption isotherm model and show that its predictions agree with the GCMC results if the same quantum chemical ab initio data are used for Gibbs free energies of adsorption at the individual sites and for lateral interaction energies between the same, A⋯A and B⋯B, and unlike, A⋯B, adsorbed molecules. We use both approaches to test the assumption underlying Ideal Adsorbed Solution Theory (IAST

SUBMITTER: Kundu A 

PROVIDER: S-EPMC8146500 | biostudies-literature | 2019 Dec

REPOSITORIES: biostudies-literature