Photodegradation kinetics of organophosphorous with hydroxyl radicals: Experimental and theoretical study

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dc.authorscopusid57211244133
dc.authorscopusid6701388208
dc.authorscopusid57194014420
dc.authorscopusid54911752000
dc.contributor.authorAydogdu, S.
dc.contributor.authorHatipoğlu, A.
dc.contributor.authorEren, Bahar
dc.contributor.authorGürkan, Yelda Yalçın
dc.date.accessioned2022-05-11T14:04:40Z
dc.date.available2022-05-11T14:04:40Z
dc.date.issued2021
dc.departmentFakülteler, Fen Edebiyat Fakültesi, Kimya Bölümü
dc.description.abstractThe presence of organophosphorus compounds (OPs) in the environmental counterparts has become an important problem because of their toxicity. In this study, the photocatalytic degradation reactions of the three OPs with hydroxyl radical were investigated by both experimental and quantum chemical methods. Photocatalytic degradation kinetics of the examined organophosphorus compounds were investigated under UV-A irradiation using TiO2 as the photocatalyst. The effects of the initial concentrations on the degradation rate have been examined. There was an observable loss of OPs in the presence of TiO2 photocatalyst under UV-A at 0.2 g TiO2 per 100 mL. The quantum chemical calculations have been carried out by the density functional theory (DFT) at B3LYP/6-31g(d) level. The reaction pathways were modelled to find the most probable mechanism for OPs with the OH radical and to determine the primary intermediates. The rate constants of the eight reaction paths were calculated by the transition state theory. Conductor-like polarizable continuum model (CPCM) was used as the solvation model with the intention of understanding the water effect. The theoretical results were in agreement with experimental ones. © 2021 Serbian Chemical Society. All rights reserved.
dc.description.sponsorship18,164
dc.description.sponsorshipAcknowledgement. The authors of this research has greatfully acknowledgemented to financially support of Tekirdag Namık Kemal University Research Project with the project number of NKUBAP.01.GA.18.164.
dc.identifier.doi10.2298/JSC210409056A
dc.identifier.endpage969
dc.identifier.issn0352-5139
dc.identifier.issue10en_US
dc.identifier.scopus2-s2.0-85118786334
dc.identifier.scopusqualityQ3
dc.identifier.startpage955
dc.identifier.urihttps://doi.org/10.2298/JSC210409056A
dc.identifier.urihttps://hdl.handle.net/20.500.11776/4701
dc.identifier.volume86
dc.identifier.wosWOS:000701832600005
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorEren, Bahar
dc.institutionauthorGürkan, Yelda Yalçın
dc.language.isoen
dc.publisherSerbian Chemical Society
dc.relation.ispartofJournal of the Serbian Chemical Society
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectCPCM
dc.subjectDFT
dc.subjectHeterogenous catalysis
dc.subjectTiO2
dc.subjectUV-light
dc.titlePhotodegradation kinetics of organophosphorous with hydroxyl radicals: Experimental and theoretical study
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dc.typeArticle

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