Impact of Ligand Substitution and Metal Node Exchange in the Electronic Properties of Scandium Terephthalate Frameworks.

ABSTRACT: The search for sustainable alternatives to established materials is a sensitive topic in materials science. Due to their unique structural and physical characteristics, the composition of metal-organic frameworks (MOFs) can be tuned by the exchange of metal nodes and the functionalization of organic ligands, giving rise to a large configurational space. Considering the case of scandium terephthalate MOFs and adopting an automatized computational framework based on density-functional theory, we explore the impact of metal substitution with the earth-abundant isoelectronic elements Al and Y, and ligand functionalization of varying electronegativity. We find that structural properties are strongly impacted by metal ion substitution and only moderately by ligand functionalization. In contrast,

SUBMITTER: Saßnick HD 

PROVIDER: S-EPMC10828989 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature