Richard L. Martin¹, Li-Chiang Lin², Kuldeep Jariwala³, Berend Smit^2,3,4*, Maciej Haranczyk^1*

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: Berend-Smit@berkeley.edu, mharanczyk@lbl.gov

DOI10.24435/materialscloud:2018.0007/v1 [version v1]

Publication date: May 15, 2018

How to cite this record

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

Materials Cloud sections using this data

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File name	Size	Description
MOF5_analogues.tar.gz MD5md5:82bef980249dd7be5b587aa4495cc6dc	314.8 KiB	MOF-5 analogues with PCU topology (CSSR format)

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Keywords

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