Quantitative structure–property relationships from experiments for CH4 storage and delivery by metal–organic frameworks

Eyas Mahmoud

Research output: Contribution to journalArticlepeer-review

Abstract

Quantitative structure–property relationships (QSPRs) can be applied to metal–organic frameworks (MOFs) to allow for reasonable estimates to be made of the CH4 storage performance. QSPRs are available for CH4 storage of MOFs, but these were obtained from Grand Canonical Monte Carlo (GCMC) simulations which have come under scrutiny and of which the accuracy has been questioned. Here, QSPRs were developed from experimental data and insights are provided on how to improve storage and deliverable CH4 storage capacity based on material properties. Physical properties of MOFs, such as density, pore volume, and largest cavity diameter (LCD), and their significance for CH4 storage capacity were assessed. One relationship that was found is that CH4 gravimetric storage capacity is directly proportional to Brunauer–Emmett–Teller (BET) surface area (r2 > 90%). The QSPRs demonstrated the effect of van der Waals forces involved in CH4 adsorption. An assessment was made of the accuracy of QSPRs made by GCMC as compared to QSPRs derived from experimental data. Guidelines are provided for optimal design of MOFs, including density and pore volume. With the recent achievement of the gravimetric 2012 DOE CH4 storage target, the QSPRs presented here may allow for the prediction of structural descriptors for CH4 storage capacity and delivery.

Original languageEnglish
Article number700
Pages (from-to)1-15
Number of pages15
JournalCrystals
Volume10
Issue number8
DOIs
Publication statusPublished - Aug 2020

Keywords

  • Adsorption
  • Metal-organic frameworks
  • Methane
  • Natural gas vehicles
  • QSPR

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Inorganic Chemistry

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