Effect of Metal-Organic Framework (MOF) Database Selection on the Assessment of Gas Storage and Separation Potentials of MOFs.

ABSTRACT: Development of computation-ready metal-organic framework databases (MOF DBs) has accelerated high-throughput computational screening (HTCS) of materials to identify the best candidates for gas storage and separation. These DBs were constructed using structural curations to make MOFs directly usable for molecular simulations, which caused the same MOF to be reported with different structural features in different DBs. We examined thousands of common materials of the two recently updated, very widely used MOF DBs to reveal how structural discrepancies affect simulated CH₄ , H₂ , CO₂ uptakes and CH₄ /H₂ separation performances of MOFs. Results showed that DB selection has a significant effect on the calculated gas uptakes and ideal select

SUBMITTER: Daglar H 

PROVIDER: S-EPMC8049020 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature