SKM 2023 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 16: Energy Conversion
MM 16.8: Vortrag
Dienstag, 28. März 2023, 12:15–12:30, SCH A 215
Structure-property relationships in functionalized metal organic framework from first-principles high-throughput screening — •Joshua Edzards1, Holger-Dietrich Sassnick1 und Caterina Cocchi1,2 — 1Institut für Physik, Carl von Ossietzky Universität Oldenburg, 26129 Oldenburg — 2Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, 12489 Berlin
Metal organic frameworks (MOFs) are novel materials with high potential in many fields of application, ranging from gas storage and catalysis to optoelectronics. MOFs are constituted by metal atoms bound together by linker molecules which can be modified by functional groups. This leads to an enormous variety of MOFs with different structural properties, which can in turn affect their band structures, projected density of states, charge density distribution, etc. In this project, we perform high-throughput first-principles calculations on MOF-5 a well- known member of the MOF family. We scan all possible structures that arise by exchanging the metal ion Zn with alkaline-earth metals, and by functionalizing the linker molecule (1,4-benzodicarboxylate) with Br, CH3, Cl, COOH, NO2, and OH. We investigate the electronic properties of the stable structures and assess how they are influenced by the choice of the metal ion and by the functionalization of the linkers.