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

Hidalgo-Rosa, Yoan

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

dc.contributor.author	Hidalgo-Rosa, Yoan
dc.date.accessioned	2024-11-26T15:41:23Z
dc.date.available	2024-11-26T15:41:23Z
dc.date.issued	2023-05-25
dc.description.abstract	This 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.citation	Journal of Materials Science, Vol. 58, N° 21, (2023) p. 8862-8877
dc.identifier.doi	https://doi.org/10.1007/s10853-023-08581-6
dc.identifier.issn	0022-2461
dc.identifier.issne	1573-4803
dc.identifier.orcid	https://orcid.org/0000-0002-1391-435X
dc.identifier.uri	https://hdl.handle.net/20.500.12254/3914
dc.language.iso	eng
dc.publisher	Springer
dc.rights	Acceso abierto
dc.rights.license	Atribución-NoComercial-CompartirIgual 3.0 Chile (CC BY-NC-SA 3.0 CL)
dc.rights.uri	https://creativecommons.org/licenses/by-nc-sa/3.0/cl/
dc.subject	Metal–Organic Frameworks
dc.subject.nabs	02 - Control y cuidado del medio ambiente\|\|06 - Producción y tecnología industrial
dc.subject.ods	ODS 7 - Energía asequible y no contaminante\|\|ODS 9 - Industria, innovación e infraestructura
dc.subject.oecd	1.4.4 - Polímeros\|\|1.4.8 - Otras Especialidades de la Química\|\|2.5.1 - Ingeniería de los Materiales
dc.subject.tech	Mat - Materiales Avanzados\|\|TQ - Tecnología Química
dc.title	Rare-earth-based metal–organic frameworks with improved visible-light-harvesting properties: a quantum chemistry study
dc.type	Artículo de revista
dc.type.coar	http://purl.org/coar/resource_type/c_6501
dcterms.accessRights	El artículo completo no puede ser publicado en el Repositorio Institucional debido a los permisos de copyright definidos por la editorial publicadora. Ingrese a través del DOI.