Hydrogen molecule adsorption and sensing on lanthanide (La) doped/decorated carbon nanotube and graphene structures

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dc.authorid0000-0001-6314-3365
dc.authorid0000-0002-0057-8692
dc.authorid0000-0003-1268-5775
dc.contributor.authorYuksel, Numan
dc.contributor.authorKose, Ahmet
dc.contributor.authorDuzenli, Derya
dc.contributor.authorFellah, M. Ferdi
dc.date.accessioned2026-02-12T21:05:23Z
dc.date.available2026-02-12T21:05:23Z
dc.date.issued2023
dc.departmentBursa Teknik Üniversitesi
dc.description.abstractThe use of carbon nanotube (CNT) and graphene structures as doped and decorated with La atom as an adsorbent and a sensor material for hydrogen molecules was investigated by the density functional theory method. It is seen that the hydrogen interaction increased significantly after the La modification on the CNT and graphene. The fact that the adsorption enthalpy values are smaller than the liquefaction enthalpy value of hydrogen indicates that they can be used as adsorbent materials for hydrogen adsorption. While the adsorption energy values are better in the modification with La doping in the CNT structure, the results in the graphene structure are better in the decoration with the La atom. Charge transfer has occurred between the structures modified with La and the hydrogen molecule. After the hydrogen interaction, HOMO-LUMO gap values decreased in La-modified CNT structures and increased in graphene structures. This signifies that the La-modified CNT structures could be electronic sensors for hydrogen molecules. Consequently, the CNT and graphene structures doped and decorated with La can be used as adsorbents for hydrogen molecules. In addition, La-modified structures have electronic sensor properties.
dc.identifier.doi10.1116/6.0002229
dc.identifier.issn0734-2101
dc.identifier.issn1520-8559
dc.identifier.issue2
dc.identifier.scopus2-s2.0-85147795461
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1116/6.0002229
dc.identifier.urihttps://hdl.handle.net/20.500.12885/6944
dc.identifier.volume41
dc.identifier.wosWOS:000932377600001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherA V S Amer Inst Physics
dc.relation.ispartofJournal of Vacuum Science & Technology A
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20260212
dc.subjectStorage
dc.subjectSingle
dc.subjectMetal
dc.subjectDft
dc.subjectNanoparticles
dc.subjectPerformance
dc.subjectSensor
dc.subjectAtoms
dc.subjectNanosheet
dc.subjectNitrogen
dc.titleHydrogen molecule adsorption and sensing on lanthanide (La) doped/decorated carbon nanotube and graphene structures
dc.typeArticle

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