In Silico Screening of Metal–organic Frameworks for Water Harvesting

The increasingly limited availability of fresh water has become one of the most prominent challenges of our time, and therefore, producing clean water from unconventional sources is of urgent importance. Water harvesting, a process that utilizes changes in the pressure and temperature to capture atmospheric water, has recently drawn considerable attention. In this study, by employing state-of-the-art Monte Carlo simulations, a large-scale study of ∼12,000 metal–organic frameworks (MOFs) included in the Computational-Ready Experimental (CoRE) MOF database is conducted for their potential in water harvesting. The outcomes herein identify hundreds of promising adsorbents that can deliver a greater amount of fresh water per adsorption–desorption cycle than current state-of-the-art adsorbents. Analyses on such large amounts of computational data have also shed light on the structure–property relationships. Overall, the results obtained herein offer significant insights into the future development of MOFs as water adsorbents to harvest atmospheric water.