H₂/CO₂ separations in multicomponent metal-adeninate MOFs with multiple chemically distinct pore environments.

ABSTRACT: Metal-organic frameworks constructed from multiple (≥3) components often exhibit dramatically increased structural complexity compared to their 2 component (1 metal, 1 linker) counterparts, such as multiple chemically unique pore environments and a plurality of diverse molecular diffusion pathways. This inherent complexity can be advantageous for gas separation applications. Here, we report two isoreticular multicomponent MOFs, bMOF-200 (4 components; Cu, Zn, adeninate, pyrazolate) and bMOF-201 (3 components; Zn, adeninate, pyrazolate). We describe their structures, which contain 3 unique interconnected pore environments, and we use Kohn-Sham density functional theory (DFT) along with the climbing image nudged elastic band (CI-NEB) method to predict potential H₂/CO₂ s

SUBMITTER: Schulte ZM 

PROVIDER: S-EPMC8163211 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature