Formaldehyde Adsorption and Sensing: A Density Functional Theory Study on Pd4 Nanocluster Decorated CNT Structure

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dc.contributor.authorYuksel, Numan
dc.contributor.authorKose, Ahmet
dc.contributor.authorFellah, Mehmet Ferdi
dc.date.accessioned2026-02-12T21:05:41Z
dc.date.available2026-02-12T21:05:41Z
dc.date.issued2023
dc.departmentBursa Teknik Üniversitesi
dc.description.abstractThe sensing of formaldehyde, one of the volatile organic compounds used in chemical processes, is very important. In this study, the adsorption and sensing of formaldehyde molecule on Pd-4 nanocluster decorated carbon nanotube (Pd-4-CNT) was investigated by using DFT method. The WB97XD hybrid method was used in DFT calculations. The adsorption energy value was calculated as -8.1 kJ/mol. This low adsorption energy confirms the very short recovery time and the predominance of weak interactions. There was a decrease of approximately 20% in the HOMO-LUMO gap after the interaction. This result shows that the Pd-4-CNT can be used as a sensor at room temperature.
dc.identifier.doi10.3311/PPch.20522
dc.identifier.endpage93
dc.identifier.issn0324-5853
dc.identifier.issn1587-3765
dc.identifier.issue1
dc.identifier.scopus2-s2.0-85147445830
dc.identifier.scopusqualityQ3
dc.identifier.startpage83
dc.identifier.urihttps://doi.org/10.3311/PPch.20522
dc.identifier.urihttps://hdl.handle.net/20.500.12885/7078
dc.identifier.volume67
dc.identifier.wosWOS:000912910600001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherBudapest Univ Technology Economics
dc.relation.ispartofPeriodica Polytechnica-Chemical Engineering
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WoS_20260212
dc.subjectDFT
dc.subjectPd-4 nanocluster
dc.subjectformaldehyde
dc.subjectadsorption
dc.subjectsensor
dc.titleFormaldehyde Adsorption and Sensing: A Density Functional Theory Study on Pd4 Nanocluster Decorated CNT Structure
dc.typeArticle

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