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MM: Fachverband Metall- und Materialphysik

MM 54: Materials for Storage and Conversion of Energy V

MM 54.4: Talk

Thursday, March 21, 2024, 11:00–11:15, C 264

Tuning Structural and Electronic Properties of MOF-5 by Ligand Substitution and Metal Node Exchange — •Joshua Edzards, Holger-Dietrich Saßnick, and Caterina Cocchi — Carl von Ossietzky Universität Oldenburg, Institute of Physics, 26129 Oldenburg, Germany

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 electronic properties. In this project, we perform high-throughput first-principles calculations on MOF-5. We scan all possible structures that arise by exchanging Zn with metal atoms with the same oxidation state, and by substituting the linker molecule (1,4-benzodicarboxylate) with common functional groups of varying electro-donating ability. The results of 56 different structures suggest that the atomic radius of the metal node defines the lattice constant and therefore the pore size. Earth alkaline metals and hydrogen bonds caused by the ligand substitution with COOH and OH stabilize the structure the most. Ligand functionalizations mostly affect the electronic structure by tuning the gap. In particular, linker substitution with NH₂ and OH groups lead to compounds with favorable characteristics for visible-light absorption.

Keywords: Metal-Organic Framework; Functionalisation; High-Throughput; Structural Properties; Electronic Properties