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.

–

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