https://doi.org/10.1016/j.cej.2021.131574
“High-throughput computational screening (HTCS) is an efficient approach for assessing the potential of several thousands of materials for various gas separations and guiding the experimental studies to the best materials [16], [17], [18]. To accelerate the HTCS studies of COFs, Computation-Ready Experimental COF (CoRE COF) [19], [20], [21] database consisting of 474 materials and Clean, Uniform, and Refined with Automatic Tracking from Experimental Database (CURATED COFs) [22], [23] including 626 structurally optimized COFs were established. These two databases were used in HTCS for noble gas separations [19], storage of CH4 [20] and H2 [24], capture of iodine and methyl iodine [25], and CO2 capture from syngas and flue gas mixtures [26], [27]. For example, 298 CoRE COFs were screened for membrane-based CO2/CH4 separation, and results showed that functionalization with fluorine and chlorine groups of 11 representative COFs increases gas separation performances of membranes [21]. Our group screened 295 CoRE COFs for adsorption-based and membrane-based CO2/N2 separation and COFs with narrow pores were found to outperform traditional adsorbents, such as zeolites and activated carbons, as having high CO2 selectivities, and most COF membranes were shown to have similar CO2 permeabilities compared to MOFs [26]. We recently screened 288 CoRE COFs and identified the top COF adsorbents having narrow pores (the largest cavity diameter (LCD) < 15 Å) and low porosities (ϕ < 0.75) for selective CO2 separation from H2, and the top COF membranes with large pores (LCD > 20 Å) and high porosities (ϕ > 0.85) for H2 purification [27]. These studies focused on a limited number of experimentally synthesized COFs (~300 COFs); therefore, the knowledge obtained from structure-performance relationships of COFs that can lead to the design of new, high-performing materials has been limited to date.”