Molecular Adsorption of Silane on Ge, Ga and Al-doped CNT Structures: A Density Functional Theory Study

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dc.authorid0000-0003-3947-5698
dc.contributor.authorBaydir, Enver
dc.contributor.authorAltun, Aycan
dc.contributor.authorFellah, M. Ferdi
dc.date.accessioned2026-02-12T21:05:19Z
dc.date.available2026-02-12T21:05:19Z
dc.date.issued2022
dc.departmentBursa Teknik Üniversitesi
dc.description.abstractThe adsorption of silane molecule on the pristine CNT structure and metal-doped (Ge, Ga and Al) CNT (4,0) structure were investigated by DFT (density functional theory). Adsorption enthalpy, energy, chemical potential, chemical hardness values and electronic properties of CNT structures were obtained and reported. All metal-doped CNT structures gave more negative adsorption energy values for silane adsorption compared to the pristine CNT structure. The adsorption enthalpy energy value for silane adsorption on Ga doped CNT was calculated as -31 kJ/mol. In other words, the Ga-doped CNT structure may be a suitable material for silane adsorption with high adsorption energy change as a negative value. It was also investigated whether metal-doped and pristine CNT structures act as sensors for silane. In this study, metal-doped CNT structures examined show high adsorption properties but not sensor properties.
dc.identifier.doi10.1134/S2070205122050033
dc.identifier.endpage958
dc.identifier.issn2070-2051
dc.identifier.issn2070-206X
dc.identifier.issue5
dc.identifier.scopus2-s2.0-85140223401
dc.identifier.scopusqualityQ3
dc.identifier.startpage949
dc.identifier.urihttps://doi.org/10.1134/S2070205122050033
dc.identifier.urihttps://hdl.handle.net/20.500.12885/6899
dc.identifier.volume58
dc.identifier.wosWOS:000870635200007
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherMaik Nauka/Interperiodica/Springer
dc.relation.ispartofProtection of Metals and Physical Chemistry of Surfaces
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20260212
dc.subjectsilane
dc.subjectCNT
dc.subjectDFT
dc.subjectadsorption
dc.subjectsensor
dc.titleMolecular Adsorption of Silane on Ge, Ga and Al-doped CNT Structures: A Density Functional Theory Study
dc.typeArticle

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