Mail-order metal-organic frameworks (MOFs): designing isoreticular MOF-5 analogues comprising commercially available organic molecules

Authors: Richard L. Martin1, Maciej Haranczyk1*, Li-Chiang Lin2, Berend Smit2,3,4*, Kuldeep Jariwala3

  1. Computational Research Division, Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, Berkeley, CA 94720, USA
  2. Department of Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, CA 94720, USA
  3. Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA
  4. Department of Chemistry, University of California, Berkeley, Berkeley, CA 94720, USA
  • Corresponding authors emails: mharanczyk@lbl.gov, berend-smit@berkeley.edu

(version: v1, submitted on: 15 May 2018)

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How to cite this entry

DOI10.24435/materialscloud:2018.0007/v1

Richard L. Martin, Maciej Haranczyk, Li-Chiang Lin, Berend Smit, Kuldeep Jariwala, Mail-order metal-organic frameworks (MOFs): designing isoreticular MOF-5 analogues comprising commercially available organic molecules, Materials Cloud Archive (2018), doi: 10.24435/materialscloud:2018.0007/v1.

Description

Metal–organic frameworks (MOFs), a class of porous materials, are of particular interest in gas storage and separation applications due largely to their high internal surface areas and tunable structures. MOF-5 is perhaps the archetypal MOF; in particular, many isoreticular analogues of MOF-5 have been synthesized, comprising alternative dicarboxylic acid ligands. In this contribution we introduce a new set of hypothesized MOF-5 analogues, constructed from commercially available organic molecules. We describe our automated procedure for hypothetical MOF design, comprising selection of appropriate ligands, construction of 3D structure models, and structure relaxation methods. 116 MOF-5 analogues were designed and characterized in terms of geometric properties and simulated methane uptake at conditions relevant to vehicular storage applications. A strength of the presented approach is that all of the hypothesized MOFs are designed to be synthesizable utilizing ligands purchasable online.

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Keywords

3D three-dimensional database high-throughput MOF-5 nanoporous methane storage deliverable capacities DC grand canonical Monte Carlo GCMC

Version history

14 November 2018

15 May 2018 [This version]