A DFT study of hydrogen adsorption on Pt modified carbon nanocone structures: Effects of modification and inclination of angles

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dc.authorid0000-0001-6314-3365
dc.contributor.authorKose, Ahmet
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 adsorption of hydrogen molecule on Pt modified carbon nanocone (CNC) structures was investigated by density functional method. Pt atom was modified by both doping and decorating on the structures with 180 & DEG;, 240 & DEG; and 300 & DEG; inclination angles of the CNC. The interactions of the hydrogen molecule on the ring and top sites of these modified structures were explored. Effect of doping and decorating of Pt atom on CNC structures has been also investigated. The adsorption enthalpy and Gibbs free energy values of the structure formed by doping the Pt atom at the ring are-118.4 and-85.3 kJ/mol, respectively. With the increase of the angle of inclination, the hydrogen interaction decreased at the ring and increased at the top. According to the results of this study, it is predicted that CNCs modified with Pt atom can be a promising hydrogen storage material under ambient conditions.& COPY; 2023 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
dc.identifier.doi10.1016/j.ijhydene.2023.01.240
dc.identifier.endpage23088
dc.identifier.issn0360-3199
dc.identifier.issn1879-3487
dc.identifier.issue60
dc.identifier.scopus2-s2.0-85147669923
dc.identifier.scopusqualityQ1
dc.identifier.startpage23077
dc.identifier.urihttps://doi.org/10.1016/j.ijhydene.2023.01.240
dc.identifier.urihttps://hdl.handle.net/20.500.12885/6943
dc.identifier.volume48
dc.identifier.wosWOS:001032713000001
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherPergamon-Elsevier Science Ltd
dc.relation.ispartofInternational Journal of Hydrogen Energy
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20260212
dc.subjectNanocone
dc.subjectDFT
dc.subjectPt atom
dc.subjectHydrogen
dc.subjectAdsorption
dc.titleA DFT study of hydrogen adsorption on Pt modified carbon nanocone structures: Effects of modification and inclination of angles
dc.typeArticle

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