In-silico identification of adsorbent for separation of ethane/ethylene mixture.

We present here a high-throughput computational screening of 4,821 real metal-organic framework (MOF) structures that do not contain any open metal sites to isolate the best performing candidate for separation of ethane/ethylene mixture at ambient conditions. The MOF structures were assessed on the basis of several adsorption-based separation performance metrics. Some of these metrics were found to correlate strongly among themselves. We have presented various structures-property correlations which unfold useful insights. MOF ATAGEJ is found to be the top performing MOF with highest adsorbent performance score 12.38 mol/kg and regenerability 93.88%. Several other MOFs OTOLIU (MIL-167), UMUMOG (UBMOF-8), and TOVGES (PCN-230) containing tetravalent metal cations such as Zr and Ti are found to be potential structures that are thermally, mechanically, and chemically stable and performs better than zeolites. Adsorption selectivity shows exponential correlation with difference of heat of adsorption of ethane and ethene at 0.1 bar and 298 K. We have also presented how various performance metrics correlate among themselves. These correlations unfold useful insights. Graphical abstract.