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-Suárez, Manuel A.
dc.contributor.authorPáez-Hernández, Dayán
dc.contributor.authorZarate, Ximena
dc.contributor.authorSchott, Eduardo
dc.date.accessioned2024-11-26T15:41:23Z
dc.date.available2024-11-26T15:41:23Z
dc.date.issued2023-05-25
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.identifier.citationJournal of Materials Science, Vol. 58, N° 21, (2023) p. 8862-8877
dc.identifier.doihttps://doi.org/10.1007/s10853-023-08581-6
dc.identifier.issn0022-2461
dc.identifier.issne1573-4803
dc.identifier.orcidhttps://orcid.org/0000-0002-1391-435X
dc.identifier.urihttp://hdl.handle.net/20.500.12254/3914
dc.language.isoen
dc.publisherSpringer
dc.rightsAtribución-NoComercial-CompartirIgual 3.0 Chile (CC BY-NC-SA 3.0 CL)
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/3.0/cl/
dc.subjectMetal–organic frameworks
dc.subjectMOF
dc.subjectRE-MOF
dc.subjectMaterials photocatalysis
dc.titleRare-earth-based metal–organic frameworks with improved visible-light-harvesting properties: a quantum chemistry study
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