Zr-MOFs for CF₄/CH₄, CH₄/H₂, and CH₄/N₂ separation: towards the goal of discovering stable and effective adsorbents.

ABSTRACT: Zirconium metal-organic frameworks (MOFs) can be promising adsorbents for various applications as they are highly stable in different chemical environments. In this work, a collection of Zr-MOFs comprised of more than 100 materials is screened for CF₄/CH₄, CH₄/H₂, and CH₄/N₂ separations using atomistic-level simulations. The top three MOFs for the CF₄/CH₄ separation are identified as PCN-700-BPDC-TPDC, LIFM-90, and BUT-67 exhibiting CF₄/CH₄ adsorption selectivities of 4.8, 4.6, and 4.7, CF₄ working capacities of 2.0, 2.0, and 2.1 mol kg^-1, and regenerabilities of 85.1, 84.2, and 75.7%, respectively. For the CH₄/H₂ separation, MOF-812, BUT

SUBMITTER: Demir H 

PROVIDER: S-EPMC8327127 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature