A mechanistic rationalization of the degradation of caffeine in homogeneous and heterogeneous media

Basit Öğe Kaydı
dc.authorid0000-0002-4696-4003
dc.contributor.authorOzerdem, Zekihan
dc.contributor.authorErgen, Yigit
dc.contributor.authorSavun, Basak
dc.contributor.authorCinar, Sesil Agopcan
dc.contributor.authorInce, Nilsun
dc.contributor.authorAviyente, Viktorya
dc.date.accessioned2026-04-04T18:55:35Z
dc.date.available2026-04-04T18:55:35Z
dc.date.issued2026
dc.departmentİstanbul Bilgi Üniversitesi
dc.description.abstractThe current study complements the experimental findings of Ziylan-Yavas et al. on the degradability of the emerging water contaminant caffeine through homogeneous and heterogeneous Advanced Oxidation Processes (AOPs). Density Functional Theory (DFT) and Plane-Wave Self-Consistent Field (PWSCF) were employed to propose plausible reaction mechanisms consistent with the experimental data. The study also involves modeling and discussion in detail of the radical adduct formation (RAF), hydrogen atom transfer (HAT), demethylation reactions (DEMET), byproduct formation, and the role of TiO2surface on the degradation process. The discussion is based on free energy barriers, reaction free energies, and the electronic energies of adsorption. The peak corresponding to the strongest binding to the TiO2surface (P1, MW = 228) aligns closely with the LC-MS signals observed for the byproducts with MW = 58 and 102. This correlation underscores the predictive power of the computational model and lays the groundwork for future mechanistic investigations.
dc.description.sponsorshipBogazici University (Istanbul); National Center for High Performance Computing of Turkiye (UHEM) [1006502019]; National Academic Network and Information Center (TUBITAK ULAKBIM) , High Performance and Grid Computing Center (TRUBA resources)
dc.description.sponsorshipThe authors acknowledge support from Bogazici University (Istanbul) . Computing resources performed in this study were provided by National Center for High Performance Computing of Turkiye (UHEM) under grant number 1006502019 and also from the National Academic Network and Information Center (TUBITAK ULAKBIM) , High Performance and Grid Computing Center (TRUBA resources) .
dc.identifier.doi10.1016/j.jwpe.2025.109189
dc.identifier.doi10.1016/j.jwpe.2025.109189
dc.identifier.issn2214-7144
dc.identifier.scopus2-s2.0-105024001894
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.jwpe.2025.109189
dc.identifier.urihttps://hdl.handle.net/11411/10466
dc.identifier.volume81
dc.identifier.wosWOS:001637066600001
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Water Process Engineering
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20260402
dc.snmzKA_Scopus_20260402
dc.subjectDensity Functional Theory
dc.subjectPlane-Wave Self Consistent Field
dc.subjectCaffeine
dc.subjectUltrasound
dc.subjectAop'S
dc.subjectOh
dc.titleA mechanistic rationalization of the degradation of caffeine in homogeneous and heterogeneous media
dc.typeArticle

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