Spectroscopic characterization of van der Waals interactions in a metal organic framework with unsaturated metal centers

MOF-74-Mg

Nour Nijem, Pieremanuele Canepa, Lingzhu Kong, Haohan Wu, Jing Li, Timo Thonhauser, Yves J. Chabal

Research output: Contribution to journalArticle

37 Citations (Scopus)

Abstract

The adsorption energies of small molecules in nanoporous materials are often determined by isotherm measurements. The nature of the interaction and the response of the host material, however, can best be studied by spectroscopic methods. We show here that infrared absorption and Raman spectroscopy measurements together with density functional theory calculations, utilizing the novel van der Waals density functional vdW-DF, constitute a powerful approach to studying the weak van der Waals interactions associated with the incorporation of small molecules in these materials. In particular, we show how vdW-DF assists the interpretation of the vibrational spectroscopy data to uncover the binding sites and energies of these molecules, including the subtle dependence on loading of the IR asymmetric stretch mode of CO 2 when adsorbed in MOF-74-Mg. To gain a better understanding of the adsorption mechanism of CO 2 in MOF-74-Mg, the results are compared with CO within MOF-74-Mg.

Original languageEnglish
Article number424203
JournalJournal of Physics Condensed Matter
Volume24
Issue number42
DOIs
Publication statusPublished - Oct 24 2012

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Carbon Monoxide
deuterium fluorides
Metals
Adsorption
Molecules
metals
molecules
Vibrational spectroscopy
adsorption
Raman Spectrum Analysis
Infrared absorption
interactions
Binding sites
Binding energy
Absorption spectroscopy
infrared absorption
Density functional theory
Isotherms
Raman spectroscopy
Infrared spectroscopy

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Materials Science(all)
  • Medicine(all)

Cite this

Spectroscopic characterization of van der Waals interactions in a metal organic framework with unsaturated metal centers : MOF-74-Mg. / Nijem, Nour; Canepa, Pieremanuele; Kong, Lingzhu; Wu, Haohan; Li, Jing; Thonhauser, Timo; Chabal, Yves J.

In: Journal of Physics Condensed Matter, Vol. 24, No. 42, 424203, 24.10.2012.

Research output: Contribution to journalArticle

Nijem, Nour ; Canepa, Pieremanuele ; Kong, Lingzhu ; Wu, Haohan ; Li, Jing ; Thonhauser, Timo ; Chabal, Yves J. / Spectroscopic characterization of van der Waals interactions in a metal organic framework with unsaturated metal centers : MOF-74-Mg. In: Journal of Physics Condensed Matter. 2012 ; Vol. 24, No. 42.
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