Electronic structure and adsorption behavior of 2PANI with selected gases: a DFT approach

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dc.contributor.authorEkincioglu, Yavuz
dc.date.accessioned2026-02-28T12:18:09Z
dc.date.available2026-02-28T12:18:09Z
dc.date.issued2025
dc.departmentBayburt Üniversitesi
dc.description.abstractThis study examines the adsorption properties of C2H4, F-2, HCl, and H2S gases on 2PANI using density functional theory (B3LYP/6-311++G(d,p)). Adsorption energies follow the order: 2PANI-HCl > 2PANI-H2S > 2PANI-C2H4 > 2PANI-F-2 including the BSSE corrections. Geometry optimizations and topological analyses (electrostatic potential, localized orbital locator and electron localization function) were performed using Multiwfn software. Mulliken charge analysis assessed the sensing potential of 2PANI for each gas. Time-dependent DFT was used to analyze molecular orbitals, reactivity indices, density of states, and UV-Vis spectra, revealing red or blue shifts depending on the gas type. The results confirm that C2H4, F-2, HCl, and H2S can be physically adsorbed onto 2PANI. The recovery time and conductivity were evaluated to determine gas sensitivity performance.
dc.identifier.doi10.1515/zna-2025-0148
dc.identifier.endpage802
dc.identifier.issn0932-0784
dc.identifier.issn1865-7109
dc.identifier.issue9
dc.identifier.scopus2-s2.0-105008089157
dc.identifier.scopusqualityQ2
dc.identifier.startpage789
dc.identifier.urihttps://doi.org/10.1515/zna-2025-0148
dc.identifier.urihttps://hdl.handle.net/20.500.12403/6117
dc.identifier.volume80
dc.identifier.wosWOS:001505403700001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherWalter De Gruyter Gmbh
dc.relation.ispartofZeitschrift Fur Naturforschung Section A-A Journal of Physical Sciences
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20260218
dc.subjectpolyaniline
dc.subjectadsorption energy
dc.subjecttopological analysis
dc.subjectgas sensor
dc.subjectrecovery time DFT
dc.titleElectronic structure and adsorption behavior of 2PANI with selected gases: a DFT approach
dc.typeArticle

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