Understanding the mechanism of hydrogen adsorption into metal organic frameworks

Tae Bum Lee, Daejin Kim, Dong Hyun Jung, Sang Beom Choi, Ji Hye Yoon, Jaheon Kim, Kihang Choi, Seung Hoon Choi

Research output: Contribution to journalArticlepeer-review

65 Citations (Scopus)


Hydrogen adsorption mechanism into MOF-5, a porous metal-organic framework (MOF) has been studied by density functional theory calculation. The selected functionals for the prediction of interaction energies between hydrogen and potential adsorption sites of MOF-5 were utilized after the evaluation with the various functionals for interaction energy of H2⋯C6H6 model system. The adsorption energy of hydrogen molecule into MOF-5 was investigated with the consideration of the favorable adsorption sites and the orientations. We also calculated the second favorable adsorption sites by geometry optimization using every combination of two first adsorbed hydrogen molecules. Based on the calculation of the first and the second adsorption sites and energies, it has been suggested that the hydrogen adsorption into MOF-5 follows a cooperative mechanism in which the metal sites initiate the propagation of the hydrogen adsorption on the whole frameworks. In addition, the interaction mode between the simple benzene ring with hydrogen is significantly changed when the benzene ring has been incorporated into the framework of MOF-5.

Original languageEnglish
Pages (from-to)330-335
Number of pages6
JournalCatalysis Today
Issue number3-4 SPEC. ISS.
Publication statusPublished - 2007 Feb 28

Bibliographical note

Funding Information:
This research was performed for the Hydrogen Energy R&D Center, one of the 21st Century Frontier R&D Program, funded by the Ministry of Science and Technology of Korea. We thank Accelrys Korea for the support of modeling software.


  • Density functional theory
  • Hydrogen adsorption
  • MOFs
  • Metal-organic frameworks

ASJC Scopus subject areas

  • Catalysis
  • General Chemistry


Dive into the research topics of 'Understanding the mechanism of hydrogen adsorption into metal organic frameworks'. Together they form a unique fingerprint.

Cite this