Computation-ready, experimental metal-organic frameworks: A tool to enable high-throughput screening of nanoporous crystals

Yongchul G. Chung, Jeffrey Camp, Maciej Haranczyk, Benjamin J. Sikora, Wojciech Bury, Vaiva Krungleviciute, Taner Yildirim, Omar k Farha, David S. Sholl*, Randall Q Snurr

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

285 Scopus citations

Abstract

Experimentally refined crystal structures for metal-organic frameworks (MOFs) often include solvent molecules and partially occupied or disordered atoms. This creates a major impediment to applying high-throughput computational screening to MOFs. To address this problem, we have constructed a database of MOF structures that are derived from experimental data but are immediately suitable for molecular simulations. The computation-ready, experimental (CoRE) MOF database contains over 4700 porous structures with publically available atomic coordinates. Important physical and chemical properties including the surface area and pore dimensions are reported for these structures. To demonstrate the utility of the database, we performed grand canonical Monte Carlo simulations of methane adsorption on all structures in the CoRE MOF database. We investigated the structural properties of the CoRE MOFs that govern methane storage capacity and found that these relationships agree well with those derived recently from a large database of hypothetical MOFs.

Original languageEnglish (US)
Pages (from-to)6185-6192
Number of pages8
JournalChemistry of Materials
Volume26
Issue number21
DOIs
StatePublished - Nov 11 2014

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Chemistry

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