Jump to content Jump to search

Metal-organic frameworks

Force-field computations indicate slightly different orientations of MIA within the pore and an overall increase of the unit cell volume (by ca. 485 Å3 ~ 4.4%) when assuming full coverage. We aim to further model the properties of MIA in various MOFs using excited state quantum chemistry tools in combination with force field methods.

Gas Adsorption and Separation

Figure 3: Quantum chemically predicted binding sites and energies for SO2 in MIL-160.

Certain MOFs show a high affinity and selectivity for the adsorption of gas molecules. We investigate these properties by a combination of plane-wave and force-field techniques. These methods allow us to identify binding sites for gas molecules within the MOF2 and to obtain the adsorption properties by means of adsorption isotherms.

Read more about MOFs and our modeling of their properties

  1. The Promise of Metal–Organic Frameworks for Use in Liquid Chromatography. Bell, D. S. . LCGC North Am. 36, 352–354 (2018).

  2.  Metal-organic frameworks with potential application for SO2-Separation and flue gas desulfurization. Philipp Brandt, Alexander Nuhnen, Marcus Lange, Jens Möllmer, Oliver Weingart and Christoph Janiak. ACS Appl. Mater. Interfaces, 11, 17350–17358 (2019), DOI: 10.1021/acsami.9b00029

  3. Coordinatively Unsaturated Metal Sites (Open Metal Sites) in Metal-Organic Frameworks: Design and Applications. Kökçam-Demir, Ü., Goldman, A., Esrafili, L., Gharib, M., Janiak, C., Weingart, O. & Morsali, A.Chem. Soc. Rev. accepted (2020), DOI: 10.1039/c9cs00609e