(285c) High-Throughput Discovery of Metal-Organic Frameworks for Cooperative CO2 Adsorption

Recently, a new class of post-synthetically modified metal-organic frameworks (MOFs) with non-Langmiur stepped isotherms have been discovered and tuned to reversibly and selectively adsorb CO2 under common flue gas conditions. However, very few MOFs are known to exhibit step-like isotherms, a result of a cooperative adsorption phenomenon. Here, we present a computational screening procedure to discover new CO2 adsorbent MOFs with the potential for step-like isotherms and cooperative adsorption. Our workflow is based on the hypothesis that the distance between accessible, undercoordinated metal sites is a key indicator for whether a MOF modified with ethylenediamine will exhibit cooperative adsorption. We screen the Computational-Ready Experimental MOF (CoRE-MOF) database using the fast marching algorithm to assess metal site distances given arbitrary pore geometries, and discuss candidate materials for experimental validation.