Rare-earth-based metal-organic frameworks with improved visible-light-harvesting properties: a quantum chemistry study

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dc.contributor.authorHidalgo-Rosa, Yoan
dc.contributor.authorSaavedra-Torres, Mario
dc.contributor.authorKoivisto, Bryan D.
dc.contributor.authorTreto-Suarez, Manuel A.
dc.contributor.authorPaez-Hernandez, Dayan
dc.contributor.authorZarate, Ximena
dc.contributor.authorSchott, Eduardo
dc.date.accessioned2025-01-20T20:07:02Z
dc.date.available2025-01-20T20:07:02Z
dc.date.issued2023
dc.description.abstractThis report proves that improving the visible-light-harvesting properties in rare-earth-based metal-organic frameworks (RE-MOFs) (labelled as RE-UiO-66, UiO = University of Oslo MOFs), with the aim of performing as potential visible-light-driven photocatalysts, is achievable. Thus, the design of MOFs with specific applications, especially those involving sunlight and material interactions, represents a growing field, which has been addressed in the herein work using quantum mechanical tools. We achieved to relate the light absorption properties with the structure in systems Y-UiO-66, Sc-UiO-66 and La-UiO-66, by evaluating the inclusion of well-known electron donor substituents in the structure of the 1,4-benzenedicarboxylate (BDC) linker (i.e. BDC-R, R: -CH3, -OH, -SH and -NH2). The electronic structure and optical properties of Y-UiO-66 were rigorously investigated using computational techniques combining molecular and periodic density functional theory (DFT) calculations. As a remarkable result, it was shown that including the groups -SH or -NH2 in the BDC linker, induced a shift in the absorption bands to the visible region (>= 400 nm). Hence, a group of new RE-MOFs materials with optimal structural and photocatalytic properties is proposed. This could encourage researchers to prepare these new materials to be tested in photocatalysis, such as cleaving the C-H bond, water splitting or photocatalytic degradation of organic contaminants.
dc.description.abstract[GRAPHICS]
dc.description.abstract.
dc.fuente.origenWOS
dc.identifier.doi10.1007/s10853-023-08581-6
dc.identifier.eissn1573-4803
dc.identifier.issn0022-2461
dc.identifier.urihttps://doi.org/10.1007/s10853-023-08581-6
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/91755
dc.identifier.wosidWOS:000995065800005
dc.issue.numero21
dc.language.isoen
dc.pagina.final8877
dc.pagina.inicio8862
dc.revistaJournal of materials science
dc.rightsacceso restringido
dc.titleRare-earth-based metal-organic frameworks with improved visible-light-harvesting properties: a quantum chemistry study
dc.typeartículo
dc.volumen58
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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