Theoretical and experimental analysis of H2 binding in a prototypical metal-organic framework material

Lingzhu Kong, Valentino R. Cooper, Nour Nijem, Kunhao Li, Jing Li, Yves J. Chabal, David C. Langreth

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Hydrogen adsorption by the metal-organic framework (MOF) structure Zn2 (BDC) 2 (TED) is investigated using a combination of experimental and theoretical methods. By using the nonempirical van der Waals density-functional approach, it is found that the locus of deepest H2 binding positions lies within two types of narrow channel. The energies of the most stable binding sites, as well as the number of such binding sites, are consistent with the values obtained from experimental adsorption isotherms and heat of adsorption data. Calculations of the shift of the H-H stretch frequency when adsorbed in the MOF give a value of approximately -30 cm-1 at the strongest binding point in each of the two channels. Ambient temperature infrared-absorption spectroscopy measurements give a hydrogen peak centered at 4120 cm-1, implying a shift consistent with the theoretical calculations.

Original languageEnglish
Article number081407
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number8
Publication statusPublished - Mar 18 2009


ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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