Hydrogen adsorption, desorption, sensor and storage properties of Cu doped / decorated boron nitride nanocone materials: A density functional theory and molecular dynamic study

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dc.authorid0000-0001-6314-3365
dc.contributor.authorKose, Ahmet
dc.contributor.authorFellah, M. Ferdi
dc.date.accessioned2026-02-08T15:15:18Z
dc.date.available2026-02-08T15:15:18Z
dc.date.issued2024
dc.departmentBursa Teknik Üniversitesi
dc.description.abstractThe hydrogen storage and sensor properties of Cu-modified boron nitride nanocone (BNNC) structure were comprehensively investigated using the density functional theory method (DFT). By replacing nitrogen atoms with copper atoms on the BNNC structure, the hydrogen molecule's adsorption enthalpy and Gibbs free energy values were calculated as -48.6 and -16.9 kJ/mol, respectively. 4 Cu-doped BNNC structure achieved a notable hydrogen storage capacity of 5.38 wt%. The molecular dynamics calculations demonstrate that the structure modified with four Cu atoms maintains its dynamic stability. Furthermore, this study reveals that the desorption temperatures tend to rise with an increase in the number of adsorbed hydrogen molecules, and the average desorption temperature under 1 atm pressure is determined to be 332 K. The changes of work function values after hydrogen adsorption point out that the Cu-modified BNNC has Phi-sensor feature. Overall, Cu-modified BNNC structures show promising potential as hydrogen storage materials in ambient conditions.
dc.description.sponsorshipThe numerical calculations reported in this paper were partially performed at TUBITAK ULAKBIM, High-Performance and Grid-Computing-Center- (TRUBA resources) .
dc.identifier.doi10.1016/j.ijhydene.2024.07.100
dc.identifier.endpage1099
dc.identifier.issn0360-3199
dc.identifier.issn1879-3487
dc.identifier.scopus2-s2.0-85198053526
dc.identifier.scopusqualityQ1
dc.identifier.startpage1086
dc.identifier.urihttps://doi.org/10.1016/j.ijhydene.2024.07.100
dc.identifier.urihttps://hdl.handle.net/20.500.12885/5697
dc.identifier.volume79
dc.identifier.wosWOS:001271807400001
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.snmzWOS_KA_20260207
dc.subjectNanocone
dc.subjectDFT
dc.subjectHydrogen
dc.subjectAdsorption
dc.subjectStorage
dc.titleHydrogen adsorption, desorption, sensor and storage properties of Cu doped / decorated boron nitride nanocone materials: A density functional theory and molecular dynamic study
dc.typeArticle

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