Improved design of metal-organic frameworks for efficient hydrogen storage at ambient temperature: A multiscale theoretical investigation

Evgeniya I. Volkova, Alexander V. Vakhrushev, Mikhail Suyetin*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

19 Scopus citations

Abstract

A multiscale theoretical technique is used to examine the combination of different approaches for hydrogen storage enhancement in metal-organic frameworks at room temperature and high pressure by implementation lithium atoms in linkers. Accurate MP2 calculations are performed to obtain the hydrogen binding sites and parameters for the following grand canonical Monte Carlo (GCMC) simulations. GCMC calculations are employed to obtain the hydrogen uptake at different thermodynamic conditions. The results obtained demonstrate that the combination of different approaches can improve the hydrogen uptake significantly. The hydrogen content reaches 6.6 wt% at 300 K and 100 bar satisfying DOE storage targets (5.5 wt%).

Original languageEnglish (US)
Pages (from-to)8347-8350
Number of pages4
JournalInternational Journal of Hydrogen Energy
Volume39
Issue number16
DOIs
StatePublished - May 27 2014
Externally publishedYes

Keywords

  • Hydrogen storage
  • Metal-organic frameworks
  • Multiscale simulations

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • Fuel Technology
  • Condensed Matter Physics
  • Energy Engineering and Power Technology

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