High-throughput discovery of metal-organic frameworks for cooperative CO2 adsorption

ORAL

Abstract

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.

*This work is supported by the Department of Energy; computational resources provided by NETL.

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Presenters

  • Eric Taw

    • Chemical Engineering, University of California, Berkeley

Authors

  • Eric Taw

    • Chemical Engineering, University of California, Berkeley

  • Jeffrey R Long

    • Chemistry, University of California, Berkeley
    • University of California, Berkeley
    • Lawrence Berkeley National Laboratory

  • Jeffrey B Neaton

    • Lawrence Berkeley National Laboratory
    • Physics, UC Berkeley
    • Kavli Energy Nanoscience Institute at Berkeley
    • Physics, University of California, Berkeley
    • Department of Physics, University of California, Berkeley
    • University of California, Berkeley; Molecular Foundry, Lawrence Berkeley National Laboratory; Kavli Energy Nanosciences Institute at Berkeley
    • University of California, Berkeley
    • Lawrence Berkeley National Lab

  • Maciej Haranczyk

    • IMDEA Institute