In silico prediction of MOFs with high deliverable capacity or internal surface area

Bao, Yi; Martin, Richard L.; Haranczyk, Maciej; Deem, Michael W.

doi:10.1039/C5CP00002E

Title: In silico prediction of MOFs with high deliverable capacity or internal surface area

Journal Article · Thu Feb 19 00:00:00 EST 2015 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/C5CP00002E· OSTI ID:1488858

Bao, Yi ^[1]; Martin, Richard L. ^[2]; Haranczyk, Maciej ^[2]; Deem, Michael W. ^[1]

Rice Univ., Houston, TX (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Metal–organic frameworks (MOFs) offer unprecedented atom-scale design and structural tunability, largely due to the vast number of possible organic linkers which can be utilized in their assembly. Exploration of this space of linkers allows identification of ranges of achievable material properties as well as discovery of optimal materials for a given application. Experimental exploration of the linker space has to date been quite limited due to the cost and complexity of synthesis, while high-throughput computational studies have mainly explored MOF materials based on known or readily available linkers. Here an evolutionary algorithm for de novo design of organic linkers for metal–organic frameworks is used to predict MOFs with either high methane deliverable capacity or methane accessible surface area. Known chemical reactions are applied in silico to a population of linkers to discover these MOFs. Through this design strategy, MOF candidates are found in the ten symmetric networks acs, cds, dia, hxg, lvt, nbo, pcu, rhr, sod, and tbo. Furthermore, the correlation between deliverable capacities and surface area is network dependent.

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Research Organization:: Univ. of Minnesota, Minneapolis, MN (United States). Nanoporous Materials Genome Center

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division

Grant/Contract Number:: FG02-12ER16362; SC0008688

OSTI ID:: 1488858

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 17, Issue 18; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 26 works

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