Sensing properties of propylene oxide on Pt and Pd doped graphene sheets: A DFT Investigation

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dc.authorid0000-0003-1268-5775
dc.contributor.authorYuksel, Numan
dc.contributor.authorKose, Ahmet
dc.contributor.authorFellah, M. Ferdi
dc.date.accessioned2026-02-12T21:05:36Z
dc.date.available2026-02-12T21:05:36Z
dc.date.issued2022
dc.departmentBursa Teknik Üniversitesi
dc.description.abstractThe adsorption and detection of propylene oxide (PO), which is a volatile organic compound produced on a large scale industrially and used in polymerization reactions, is an important issue. In this study, the adsorption of propylene oxide on the metal-doped graphene sheets were investigated by periodical Density Functional Theory calculations. The HSEH1PBE (HSE06) hybrid method was used for theoretical calculations. It has been deter-mined that Pt-doped and Pd-doped graphene structures give adsorption energy values of -78.6 and -75.4 kJ/ mol, respectively. The sensors have been evaluated in terms of work function (phi) showing that each can be described as an phi-type gas sensor. In addition, it has been revealed that periodical theoretical calculations utilized in this study give more accurate results than calculations made with the GGA-PBE method. As a result, it has been determined that Pt-doped and Pd-doped graphene sheets are effective for PO adsorption, Pt-doped graphene layer can be used as an electronic sensor for PO, whereas Pd-graphene layer cannot be used.
dc.identifier.doi10.1016/j.sna.2022.113726
dc.identifier.issn0924-4247
dc.identifier.issn1873-3069
dc.identifier.scopus2-s2.0-85133436304
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.sna.2022.113726
dc.identifier.urihttps://hdl.handle.net/20.500.12885/7052
dc.identifier.volume344
dc.identifier.wosWOS:000828354900001
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.subjectPropylene oxide
dc.subjectAdsorption
dc.subjectGraphene
dc.subjectDFT
dc.subjectMetal
dc.subjectSensing
dc.titleSensing properties of propylene oxide on Pt and Pd doped graphene sheets: A DFT Investigation
dc.typeArticle

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