Speaker
Description
Metal-Organic Frameworks (MOFs) are a versatile class of crystalline materials showing great promise in a wide range of applications (e.g. gas sensing and storage, luminescence, pressure sensors, catalysis, …). In addition, their very structure puts them at several cross-sections: classical solids and molecules, surfaces and bulk,… Furthermore, since they combine properties either intrinsic to solids or molecules, these materials also provide ample opportunities to investigate fundamental materials properties from both physical and chemical perspective. In short, they are a dream-come-true playground for the material scientist.
However, the size of their crystalline unit cell and their complexity makes them far from trivial systems to study. Despite this last aspect, high quality first principles calculations on these systems are nowadays feasible, albeit computationally very demanding. Luckily the Flemish HPC facilities bring the numerous rewards from such computational studies within grasping reach.
In this contribution, we will discuss the results obtained for several types of MOFs, showing how computational results can be linked to experimental observations, and how these lead to a deeper fundamental understanding of the system under study.
The breathing MIL-47: How does the magnetic configuration of the MIL-47 MOF link to its flexibility, and how does it relate to the experimentally observed pressure induced breathing.[MIL47]
The functionalized luminescent UiO-66: What is the influence of linker-functionalization on the light absorption properties? And how do the functional groups modify the electronic structure?[UIO66]
The recently discovered COK-69: Can the local structure of the titanium-oxide node be deduced from calculations and how does the blue color upon irradiation fit into the story of this flexible luminescent MOF? [COK69]
(left) Spin density of anti-ferromagnetic MIL-47(V) with ferromagnetic chains. (right) Electronic band structure and density of states.
References
[MIL47] “Quasi-1D physics in metal-organic frameworks: MIL-47(V) from first principles”, Danny E. P. Vanpoucke, Jan W. Jaeken, Stijn De Baerdemacker, et al., Beilstein J. Nanotechnol. 5, 1738-1748 (2014),
[UIO66] “Understanding intrinsic light absorption properties of UiO-66 frameworks”, Kevin Hendrickx, Danny E.P.Vanpoucke, Karen Leus, et al., Inorg. Chem. 54(22), 10701-10710 (2015),
[COK69] “A Flexible Photoactive Titanium MOF based on a [TiIV3(µ3-O)O2(COO)6]-Cluster”, Bart Beuken, Frederik Vermoortele, Danny E.P.Vanpoucke, et al., Angew. Chem. Int. Ed. 54(47), 13912-13917 (2015),
