Computational screening of metal-organic frameworks for CO2 separation

Metal-organic frameworks (MOFs) have been considered as a new generation of adsorbents and membranes for CO2 separation. Along with enormous experiments reported, computations have played an increasingly important role in unraveling microscopic insights that are otherwise experimentally inaccessible. Before 2012, most of the computations were focused on the microscopic understanding of CO2 separation in individual or a handful of MOFs. With about 80,000 MOFs synthesized to date and theoretically unlimited number of structures, there has been considerable interest in computational screening of MOFs to identify the top MOFs for CO2 separation. This minireview summarizes the recent screening studies, highlights the achievements, and discusses the challenges and possible future directions in this vibrant field.