Probing the structure, stability and hydrogen adsorption of lithium functionalized isoreticular MOF-5 (Fe, Cu, Co, Ni and Zn) by density functional theory

Natarajan Sathiyamoorthy Venkataramanan, Ryoji Sahara, Hiroshi Mizuseki, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

22 Citations (Scopus)

Abstract

Li adsorption on isoreticular MOFs with metal Fe, Cu, Co, Ni and Zn was studied using density function theory. Li functionalization shows a considerable structural change associated with a volume change in isoreticular MOF-5 except for the Zn metal center. Hydrogen binding energies on Li functionalized MOFs are seen to be in the range of 0.2 eV, which is the desired value for an ideal reversible storage system. This study has clearly shown that Li doping is possible only in Zn-based MOF-5, which would be better candidate to reversibly store hydrogen.

Original languageEnglish
Pages (from-to)1601-1608
Number of pages8
JournalInternational journal of molecular sciences
Volume10
Issue number4
DOIs
Publication statusPublished - 2009 Apr

Keywords

  • Density functional theory (DFT)
  • Hydrogen storage: Li-functionalization
  • Metal-organic frameworks (MOF's)

ASJC Scopus subject areas

  • Catalysis
  • Molecular Biology
  • Spectroscopy
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry

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