High-Throughput Screening of MOF Adsorbents and Membranes for H₂ Purification and CO₂ Capture.

ABSTRACT: Metal organic frameworks (MOFs) have emerged as great adsorbent and membrane candidates for separation of CO₂/H₂ mixtures. The main challenge is the existence of thousands of MOFs, which requires computational screening methods to identify the best materials prior to experimental efforts. In this study, we performed high-throughput computational screening of MOFs to examine their adsorbent and membrane performances for CO₂/H₂ separation. Grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations were used to compute various adsorbent and membrane performance metrics of 3857 MOFs. CO₂/H₂ adsorption selectivities of MOFs at pressure swing adsorption (PSA) and vacuum swing adsorption (VSA) conditions were calcul

SUBMITTER: Avci G 

PROVIDER: S-EPMC6172601 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature