Subphthalocyanines for Visible-Light-Driven Hydrogen Evolution: Tuning Photocatalytic Performance with Molecular Design

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dc.authoridKurtay, Gulbin/0000-0003-0920-8409
dc.authoridGuntay, Buket/0000-0002-5905-0956
dc.authoridGENC ACAR, Eminegul/0000-0003-1245-6112
dc.authoridAslan, Emre/0000-0002-7672-2873
dc.authoridDEMIRCIOGLU, Perihan Kubra/0000-0001-9077-5990
dc.authoridHatay Patir, Imren/0000-0003-2937-6557
dc.contributor.authorGuntay, Buket
dc.contributor.authorDogan, Sifa
dc.contributor.authorKilli, Askin
dc.contributor.authorGenc Acar, Eminegul
dc.contributor.authorDemircioglu, Perihan Kubra
dc.contributor.authorAslan, Emre
dc.contributor.authorKurtay, Gulbin
dc.date.accessioned2025-03-17T12:25:54Z
dc.date.available2025-03-17T12:25:54Z
dc.date.issued2023
dc.departmentTarsus Üniversitesi
dc.description.abstractIn this work, a series of subphthalocyanines (SubPcs)with a carboxylicacid anchoring group at the axial position were used as photosensitizersof TiO2 for photocatalytic hydrogen evolution from waterunder visible light irradiation. SubPc derivatives with various peripheralsubstituents were successfully prepared to systematically investigatethe dependence of photocatalytic performance on electron-donatingunits (i.e., bisthiophene or thioether) at the peripheral positionof the SubPcs. SubPc 2/TiO2/Pt shows the best photocatalyticactivity among the three dye-sensitized photocatalysts, with a hydrogenevolution rate of 1.104 mmol center dot g(-1)center dot h(-1). After 24 h irradiation, SubPc 2/TiO2/Ptachieved a remarkable catalytic activity for the production of H-2 (19.96 mmol center dot g(-1)) with a TON valueof 40 734 and a high STH efficiency of 2.1%. Density functionaltheory (DFT) and time-dependent DFT (TD-DFT) approaches were usedto elucidate further structural and electrical properties, includingthe interaction patterns of tailored SubPcs. It is worth noting thatthe theoretical computations exhibit good conformity with the empiricaldata. The predicted fluctuations in photocatalytic activity detectedin SubPc systems were shown to be closely associated with frontiermolecular orbital (FMO) characteristics, noncovalent interaction (NCI)patterns, and the electron-donating nature of the fragments locatedat the peripheral positions.
dc.description.sponsorshipScientific and Technological Research Council of Turkey, TUBITAK [121Z232]; Selcuk University Scientific Research Projects [23201007]
dc.description.sponsorshipThis work has been supported by the Scientific and Technological Research Council of Turkey, TUBITAK (Grant No.: 121Z232). The authors would like to acknowledge the support of TUBITAK/ULAKBIM/TRUBA for providing the computational resources. The H2 production experiments of this study are part of Buket Guntay's M.Sc. Thes is supported by Selcuk University Scientific Research Projects (23201007).
dc.identifier.doi10.1021/acsaem.3c00643
dc.identifier.endpage6614
dc.identifier.issn2574-0962
dc.identifier.issue12
dc.identifier.scopus2-s2.0-85163539718
dc.identifier.scopusqualityQ1
dc.identifier.startpage6607
dc.identifier.urihttps://doi.org/10.1021/acsaem.3c00643
dc.identifier.urihttps://hdl.handle.net/20.500.13099/1921
dc.identifier.volume6
dc.identifier.wosWOS:001006214100001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherAmer Chemical Soc
dc.relation.ispartofAcs Applied Energy Materials
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250316
dc.subjectphotocatalytic hydrogen
dc.subjectsubphthalocyanine
dc.subjectdye sensitizer
dc.subjectdensity functional theory
dc.subjectartificialphotosynthesis
dc.titleSubphthalocyanines for Visible-Light-Driven Hydrogen Evolution: Tuning Photocatalytic Performance with Molecular Design
dc.typeArticle

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