Au, Ag and Cu Doped BNNT for ethylene oxide gas detection: A density functional theory study

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dc.authorid0000-0003-1268-5775
dc.contributor.authorDolmaseven, S.
dc.contributor.authorYuksel, N.
dc.contributor.authorFellah, M. F.
dc.date.accessioned2026-02-12T21:05:36Z
dc.date.available2026-02-12T21:05:36Z
dc.date.issued2023
dc.departmentBursa Teknik Üniversitesi
dc.description.abstractIn this study, the usability of Au, Ag and Cu metal atoms loaded boron-nitride nanotube (BNNT) structures for ethylene oxide adsorbent and gas sensor were investigated by Density Functional Theory (DFT). The WB97XD method has been utilized. Metal atoms were doped with different conformation on both B and N atoms sites of BNNT. After ethylene oxide adsorption, the adsorption energies were computed as negative values in all struc-tures. For Cu doped BNNT, adsorption energy and adsorption enthalpy values were reached-25.2 kcal/mol and-8.2 kcal/mol values, respectively. We observed that the adsorption reactions can occur spontaneously on the structures. Charge transfer took place from ethylene oxide molecule to BNNT structures. Besides, some changes in workfunction emerged in all structures. As a result, Au doped BNNT can be used as both an electronic sensor and a workfunction type gas sensor for ethylene oxide molecule at room temperature.
dc.identifier.doi10.1016/j.sna.2022.114109
dc.identifier.issn0924-4247
dc.identifier.issn1873-3069
dc.identifier.scopus2-s2.0-85144629780
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.sna.2022.114109
dc.identifier.urihttps://hdl.handle.net/20.500.12885/7051
dc.identifier.volume350
dc.identifier.wosWOS:000989143500001
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier Science Sa
dc.relation.ispartofSensors and Actuators A-Physical
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20260212
dc.subjectEthylene oxide
dc.subjectBNNT
dc.subjectDFT
dc.subjectAdsorption
dc.subjectSensor
dc.titleAu, Ag and Cu Doped BNNT for ethylene oxide gas detection: A density functional theory study
dc.typeArticle

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