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

Research output: Contribution to journalArticle

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Abstract

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
Volume79
Issue number8
DOIs
Publication statusPublished - 2009

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Binding sites
organic materials
Hydrogen
Metals
Binding Sites
Adsorption
adsorption
Infrared absorption
Absorption spectroscopy
Adsorption isotherms
transferred electron devices
metals
Infrared spectroscopy
shift
hydrogen
loci
infrared absorption
ambient temperature
absorption spectroscopy
isotherms

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Theoretical and experimental analysis of H2 binding in a prototypical metal-organic framework material. / Kong, Lingzhu; Cooper, Valentino R.; Nijem, Nour; Li, Kunhao; Li, Jing; Chabal, Yves J.; Langreth, David C.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 79, No. 8, 081407, 2009.

Research output: Contribution to journalArticle

Kong, Lingzhu ; Cooper, Valentino R. ; Nijem, Nour ; Li, Kunhao ; Li, Jing ; Chabal, Yves J. ; Langreth, David C. / Theoretical and experimental analysis of H2 binding in a prototypical metal-organic framework material. In: Physical Review B - Condensed Matter and Materials Physics. 2009 ; Vol. 79, No. 8.
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