Spectroscopic characterization of van der Waals interactions in a metal organic framework with unsaturated metal centers: MOF-74-Mg

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 m...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2012-10, Vol.24 (42), p.424203-424203
Main Authors: Nijem, Nour, Canepa, Pieremanuele, Kong, Lingzhu, Wu, Haohan, Li, Jing, Thonhauser, Timo, Chabal, Yves J
Format: Article
Language:English
Subjects:
Adsorption
Binding sites
Carbon Dioxide - chemistry
Condensed matter
Density
Hydrophobic and Hydrophilic Interactions
Infrared absorption
Magnesium - chemistry
Metal-organic frameworks
Nanostructure
Organometallic Compounds - chemistry
Quantum Theory
Spectrophotometry, Infrared
Spectroscopy
Spectrum Analysis, Raman
Surface Properties
Unsaturated
Vibration
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Summary: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 CO2 when adsorbed in MOF-74-Mg. To gain a better understanding of the adsorption mechanism of CO2 in MOF-74-Mg, the results are compared with CO within MOF-74-Mg.
ISSN:0953-8984
1361-648X
DOI:10.1088/0953-8984/24/42/424203