Abstract:The structural parameters and performance evaluation metrics of 242 promising all-silica zeolites to rank and screen out the top candidates for CO2/N2 separation are obtained by using molecular simulations combined with high-throughput calculations. By setting the pore size range of the material, three top zeolites with the highest adsorption selectivity for CO2 molecules are screened to further investigate the adsorption and separation for CO2 and N2 molecules. The GCMC method was used to calculate the adsorp… Show more
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