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dc.creatorSavić, Tatjana D.
dc.creatorČomor, Mirjana I.
dc.creatorAbazović, Nadica D.
dc.creatorŠaponjić, Zoran V.
dc.creatorMarinović-Cincović, Milena T.
dc.creatorVeljković, Dušan Ž.
dc.creatorZarić, Snežana D.
dc.creatorJanković, Ivana A.
dc.date.accessioned2018-11-22T00:30:42Z
dc.date.available2018-11-22T00:30:42Z
dc.date.issued2015
dc.identifier.issn0925-8388
dc.identifier.urihttps://cherry.chem.bg.ac.rs/handle/123456789/1661
dc.description.abstractSensitization of TiO2 crystals and nanoparticles with appropriately chosen organic molecules can lead to a significant shift of their absorption threshold from the UV to the visible, thus improving the absorption of the solar spectrum as well as the efficiency of photocatalytic and photovoltaic devices. Herein, the surface modification of nanocrystalline TiO2 particles (45 angstrom) with salicylate-type ligands consisting of an extended aromatic ring system, specifically 1-hydroxy-2-naphthoic acid and 1,4-dihydroxy-2-naphthoic acid, was found to alter the optical properties of nanoparticles in a similar way to salicylic acid. From both absorption measurements and steady-state quenching measurements of modifier fluorescence upon binding to TiO2 in methanol/ water = 90/10 solutions, stability constants in the order of 10(3) M-1 have been determined at pH 2. Fluorescence lifetime measurements, in the presence and absence of colloidal TiO2 nanoparticles, indicated that the fluorescence quenching process is primarily static quenching, thus proving the formation of a nonfluorescent charge-transfer (CT) complex. The binding structures were investigated by using FTIR spectroscopy. Thermal stability of CT-complexes was investigated by using TPD analysis (TG/DTA/MS). Quantum chemical calculations on model systems using density functional theory (DFT) were performed to obtain the vibrational frequencies of charge transfer complexes, and the calculated values were compared with the experimental data. The investigated ligands have the optimal geometry for binding to surface Ti atoms, resulting in ring coordination complexes of a salicylate type (binuclear bidentate binding-bridging) thus restoring the six-coordinated octahedral geometry of surface Ti atoms. The formation of the inner-sphere CT-complexes results in a red shift of the semiconductor absorption compared to unmodified nanocrystallites and a reduction in the band gap upon the increase in the electron delocalization when including an additional ring.en
dc.publisherElsevier Science Sa, Lausanne
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172056/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Integrated and Interdisciplinary Research (IIR or III)/45020/RS//
dc.rightsrestrictedAccess
dc.sourceJournal of Alloys and Compounds
dc.subjectTiO2 nanoparticlesen
dc.subjectCharge-transfer (CT) complexen
dc.subjectSalicylic aciden
dc.subject1-Hydroxy-2-naphthoic aciden
dc.subject1,4-Dihydroxy-2-naphthoic aciden
dc.subjectDensity functional theory (DFT)en
dc.titleAnatase nanoparticles surface modified with fused ring salicylate-type ligands (1-hydroxy-2-naphthoic acids): A combined DFT and experimental studyen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractЈанковиц, Ивана A.; Мариновиц-Цинцовиц, Милена Т.; Вељковић, Душан; Зарић, Снежана; Сапоњиц, Зоран В.; Aбазовиц, Надица Д.; Цомор, Мирјана И.; Савиц, Татјана Д.;
dc.citation.volume630
dc.citation.spage226
dc.citation.epage235
dc.identifier.wos000349706800034
dc.identifier.doi10.1016/j.jallcom.2015.01.041
dc.citation.other630: 226-235
dc.citation.rankM21
dc.description.otherSupplementary material: [http://cherry.chem.bg.ac.rs/handle/123456789/3337]
dc.type.versionpublishedVersionen
dc.identifier.scopus2-s2.0-84921922110


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