602469 High-Throughput Discovery of Metal-Organic Frameworks for Cooperative CO2 Adsorption

Tuesday, November 17, 2020
Applications of Data Science to Molecules and Materials (T3) (PreRecorded+)
Eric Taw1,2, Jeffrey R. Long3,4,5, Jeffrey B. Neaton2,6,7 and Maciej Haranczyk8, (1)Chemical Engineering, University of California, Berkeley, Berkeley, CA, (2)Material Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA, (3)Department of Chemistry, University of California, Berkeley, Berkeley, CA, (4)Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA, (5)Department of Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, CA, (6)Physics, University of California, Berkeley, Berkeley, CA, (7)Kavli Energy Nanosciences Institute at Berkeley, Berkeley, CA, (8)IMDEA Materials Institute, Madrid, Spain

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.

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