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/v2 [version v2]

Publication date: Nov 14, 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/v2 (2018), doi: 10.24435/materialscloud:2018.0007/v2.

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. Version 2 includes the structures in CIF format.

Materials Cloud sections using this data

Files

File name	Size	Description
Hc.tar.gz MD5md5:30848afa51eb7e5e3d4c20ff80efb7ea	143.6 KiB	MOF-5 analogues constructed from hydrocarbon ligands (CSSR and CIF format)
Hc_dataset.csv MD5md5:78e34639e76824f6f953e1e7aae9c173	4.9 KiB	Data for MOF-5 analogues constructed from hydrocarbon ligands
Ha.tar.gz MD5md5:016a17c98017f9bd04625aaae1b9ff68	437.2 KiB	MOF-5 analogues constructed from ligands with heteroatoms (CSSR and CIF format)
Ha_dataset.csv MD5md5:fe0a9a488f6c8be11e9460e088bb636f	14.1 KiB	Data for MOF-5 analogues constructed from ligands with heteroatoms

License

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External references

Keywords

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