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

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53 Citations (Scopus)

Abstract

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
Volume120
Issue number3-4 SPEC. ISS.
DOIs
Publication statusPublished - 2007 Feb 28

Keywords

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

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)

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    Lee, T. B., Kim, D., Jung, D. H., Choi, S. B., Yoon, J. H., Kim, J., Choi, K., & Choi, S. H. (2007). Understanding the mechanism of hydrogen adsorption into metal organic frameworks. Catalysis Today, 120(3-4 SPEC. ISS.), 330-335. https://doi.org/10.1016/j.cattod.2006.09.030