Unlocking the Effect of H2O on CO2 Separation Performance of Promising MOFs Using Atomically Detailed Simulations.

ABSTRACT: Metal organic frameworks (MOFs) have been considered as potential adsorbents for adsorption-based CO2/CH4 and CO2/N2 separations because of their high CO2 selectivities and high working capacities. H2O in flue gas and natural gas streams affects the gas uptake capacities of MOFs. However, the presence of H2O is commonly neglected in high-throughput computational screening studies while assessing the CO2 separation performances of MOFs. In this study, the impact of the presence of H2O on the CO2 separation performances of 13 MOFs that were previously identified as the best adsorbent candidates among several thousands of MOFs was examined. Molecular simulations were used to compute selectivity, working capacity, regenerability, and adsorbent performance score (APS) of MOFs considering separa

SUBMITTER: Erucar I 

PROVIDER: S-EPMC7076730 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature