Abstract
A database of hypothetical metal–organic frameworks (hMOFs) was investigated in search of top-performing adsorbents for the separation process of xylene isomers and ethylbenzene mixture. The structural properties of individual hMOF are calculated to understand the correlation between the properties with adsorption capacity or selectivity. The high-throughput staged screening of the hMOF database is performed and screened. The simulations of hMOF with a gas mixture were conducted at 373 K and 30 kPa using a multicomponent grand canonical Monte Carlo method to obtain the para-xylene selectivity. The top five hMOFs showed significantly better performance of all and compared to previously discovered materials. The top hMOFs were further simulated at different pressures to obtain the adsorption isotherms. Further, the energetic contribution of organic linkers and inorganic metal nodes toward competitive adsorption was studied to further understand the enhanced interaction between hMOF and para-xylene.
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