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Infrared Spectroscopy and Its Application to Nanoporous and Disordered Materials IR absorption spectroscopy is particularly useful for probing the interactions among guest molecules and nanoporous materials for storage and separation applications because it complements other physical measurements. IR absorption measurements are sensitive to the local geometry (adsorption sites) and to the details of the interaction potential.6 Typically, the internal stretch of guest molecules (e.g., H2, CO2, CH4) is shifted from its unperturbed position. For molecules with a center of symmetry (e.g., H2), the mode also becomes IR-active because the interaction potential is not symmetrical. Information can be derived from IR absorption measurements with theoretical calculations. Quantum calculations deal well with weak interactions; however, they are expensive and slow for the large unit cells found in MOFs. A relatively new theory developed to treat weak interactions within a density functional theory framework, called van der Waals–density functional (vdW–DF),7 appears to be able to treat large systems well. It should also be possible to apply nonlinear 2D IR spectroscopy to MOFs and other inorganic and/or disordered systems. 2D IR spectroscopy would improve the structural resolution by identifying the amount of symmetry breaking and resolve the inhomogeneous distribution of binding sites, for example. Schematic of use of IR spectroscopy and vdW-DF theory to determine the possible adsorption sites for H2 in an MOF material of the form M(bdc)(ted)0.5 [where M=Zn, Ni, Cu; bdc=1,4-benzenedicarboxylate, ted=triethylenediamine]. The associated IR absorption spectrum of the H-H stretch vibration is superposed on the structure. Of the two possible distinct sites 1 and 2, only site 1 has a detectable dipole moment, although both sites exhibit similar H-H stretch frequency shifts (from the frequency of the unperturbed H2 molecule). Source: N. Nijem, J. F. Veyan, L. Kong, K. Li, A 2D-IR spectrum of the azide ion in an ionic glass. The elongated peaks indicate that the azide ion is extremely inhomogeneously broadened. That is, the 2D line shapes provide information on the distribution of vibrational frequencies, which are related to the disorder of the electrostatic environment around the azide ion. Source: E. C. Fulmer, F. Ding, S. Pramanik, Y. Zhao, J. Li, D. Langreth, and Y. Chabal, “Interaction of molecular hydrogen with microporous metal organic framework materials at room temperature,” J. Am. Chem. Soc. 132, 1654–1664 (2010). P. Mukherjee, and M. T. Zanni, “Vibrational dynamics of ions in glass from fifth-order two-dimensional infrared spectroscopy,” Phys. Rev. Lett. 94, 067402 (2005). 93PDF Image | 2020 Carbon Capture
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