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 language | English |
|---|---|
| Article number | 424203 |
| Journal | Journal of Physics Condensed Matter |
| Volume | 24 |
| Issue number | 42 |
| DOIs | |
| Publication status | Published - Oct 24 2012 |
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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 journal › Article
}
TY - JOUR
T1 - Spectroscopic characterization of van der Waals interactions in a metal organic framework with unsaturated metal centers
T2 - MOF-74-Mg
AU - Nijem, Nour
AU - Canepa, Pieremanuele
AU - Kong, Lingzhu
AU - Wu, Haohan
AU - Li, Jing
AU - Thonhauser, Timo
AU - Chabal, Yves J.
PY - 2012/10/24
Y1 - 2012/10/24
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84867244483&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84867244483&partnerID=8YFLogxK
U2 - 10.1088/0953-8984/24/42/424203
DO - 10.1088/0953-8984/24/42/424203
M3 - Article
VL - 24
JO - Journal of Physics Condensed Matter
JF - Journal of Physics Condensed Matter
SN - 0953-8984
IS - 42
M1 - 424203
ER -