Tunable optical properties of isoreticular UiO-67 MOFs for photocatalysis: a theoretical study

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datacite.alternateIdentifier.citationDalton Transactions, 53 (27), 11325-11310, 2024
datacite.alternateIdentifier.doi10.1039/d4dt01017e
datacite.alternateIdentifier.issn1477-9226
datacite.creatorTreto-Suárez, Manuel Alejandro
datacite.creatorHidalgo-Rosa, Yoan
datacite.creatorSaavedra-Torres, Mario
datacite.creatorKoivisto, Bryan D.
datacite.creatorMena-Ulecia, Karel
datacite.creatorPáez-Hernández, Dayán
datacite.creatorZárate, Ximena P.
datacite.creatorSchott V, Eduardo
datacite.date2024
datacite.rightsAcceso abierto
datacite.subject2,2' Bipyridine
datacite.subjectCarbon Dioxide
datacite.subjectDensity Functional Theory
datacite.subjectDesign For Testability
datacite.subjectHydrogen Bonds
datacite.subjectLarge Scale Systems
datacite.subjectMetal Ions
datacite.subjectOptical Properties
datacite.subjectPhotocatalytic Activity
datacite.subjectQuantum Chemistry
datacite.subjectAmbient Conditions
datacite.subjectBipyridines
datacite.subjectDicarboxylic Acid
datacite.subjectEnergy-transfer
datacite.subjectMetals Ions
datacite.subjectPhotocatalytic Systems
datacite.subjectQuantum Chemical Calculations
datacite.subjectQuantum-chemical Calculation
datacite.subjectTheoretical Study
datacite.subjectTunable Optical Properties
datacite.subjectEnergy Transfer
datacite.subject2,2' Bipyridine
datacite.subjectCarbon Dioxide
datacite.subjectDicarboxylic Acid
datacite.subjectMetal Ion
datacite.subjectArticle
datacite.subjectControlled Study
datacite.subjectDensity Functional Theory
datacite.subjectDrug Development
datacite.subjectEnergy Transfer
datacite.subjectLuminescence
datacite.subjectOptics
datacite.subjectPharmacology
datacite.subjectPhotocatalysis
datacite.subjectTheoretical Study
datacite.titleTunable optical properties of isoreticular UiO-67 MOFs for photocatalysis: a theoretical study
dc.contributor.authorMENA ULECIA, KAREL
dc.description.abstractA theoretical study of the reported photocatalytic systems based on Zr-based MOF (UiO-67) with biphenyl-4,4?-dicarboxylic acid (bpdc) and 2,2?-bipyridine-5,5?-dicarboxylic acid (bpydc) as linkers was performed. Quantum chemical calculations were carried out to understand the optical properties of the materials and to facilitate the rational design of new UiO-67 derivatives with potentially improved features as photocatalysts under ambient conditions. Hence, the effect of the structural modifications on the optical properties was studied considering different designs based on the nature of the linkers: in 1 only the bpdc linker was considered, or the mixture 1 : 1 between bpdc and bpydc linkers (labeled as 1A). Also, substituents R, -NH<inf>2</inf>, and -SH, were included in the 1A MOF only over the bpdc linker (labeled as 1A-bpdc-R) and on both bpdc and bpydc linkers (labeled as 1A-R). Thus a family of six isoreticular UiO-67 derivatives was theoretically characterized using Density Functional Theory (DFT) calculations on the ground singlet (S<inf>0</inf>) and first excited states (singlet and triplet) using Time-Dependent Density Functional Theory (TD-DFT), multiconfigurational post-Hartree-Fock method via Complete Active Space Self-Consistent Field (CASSCF). In addition, the use of periodic DFT calculations suggest that the energy transfer (ET) channel between bpdc and bpydc linkers might generate more luminescence quenching of 1A when compare to 1. Besides, the results suggest that the 1A-R (R: -SH and NH<inf>2</inf>) can be used under ambient conditions; however, the ET exhibited by 1A, cannot take place in the same magnitude in these systems. These ET can favor the photocatalytic reduction of a potential metal ion, that can coordinate with the bpydc ligand, via LMCT transition. Consequently, the MOF might be photocatalytically active against molecules of interest (such as H<inf>2</inf>, N<inf>2</inf>, CO<inf>2</inf>, among others) with photo-reduced metal ions. These theoretical results serve as a useful tool to guide experimental efforts in the design of new photocatalytic MOF-based systems. © 2024 Elsevier B.V., All rights reserved.
dc.description.ia_keywordbpdc, bpydc, linkers, theoretical, photocatalytic, systems, calculations
dc.formatPDF
dc.identifier.issn1477-9234
dc.identifier.urihttps://repositoriodigital.uct.cl/handle/10925/5976
dc.language.isoen
dc.publisherRoyal Society Of Chemistry
dc.relationinstname: ANID
dc.relationreponame: Repositorio Digital RI2.0
dc.rights.driverinfo:eu-repo/semantics/openAccess
dc.sourceDalton Transactions
dc.subject.ia_odsODS 7: Energía asequible y no contaminante
dc.subject.ia_oecd1nCiencias Naturales
dc.subject.ia_oecd2nCiencias Físicas
dc.subject.ia_oecd3nFísica
dc.type.driverinfo:eu-repo/semantics/article
dc.type.driverhttp://purl.org/coar/resource_type/c_2df8fbb1
dc.type.openaireinfo:eu-repo/semantics/publishedVersion
dspace.entity.typePublication
oaire.citationEdition2024
oaire.citationEndPage11325
oaire.citationIssue27
oaire.citationStartPage11310
oaire.citationTitleDalton Transactions
oaire.citationVolume53
oaire.fundingReferenceANID POSTDOCTORAL 3210271, 3230141
oaire.fundingReferenceANID FONDAP 1523A0006
oaire.fundingReferenceANID FONDECYT 1241917, 1231194
oaire.fundingReferenceANID ACT 210057
oaire.fundingReferenceDIGITAL RESEARCH ALLIANCE OF CANADA (Graham)
oaire.licenseConditionObra bajo licencia Creative Commons Atribución-No Comercial 4.0 Internacional
oaire.licenseCondition.urihttps://creativecommons.org/licenses/by-nc/4.0/
oaire.resourceTypeArtículo
oaire.resourceType.enArticle
relation.isAuthorOfPublication7073b065-ad61-4799-9cbf-45500a019334
relation.isAuthorOfPublication.latestForDiscovery7073b065-ad61-4799-9cbf-45500a019334
uct.catalogadorjvu
uct.comunidadRecursos Naturalesen_US
uct.departamentoDepartamento de Ciencias Biológicas y Químicas
uct.facultadFacultad de Recursos Naturales
uct.indizacionScience Citation Index Expanded - SCIE
uct.indizacionSCOPUS
uct.indizacionWOS
uct.indizacionPubMed
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