Binding Energy and Stability Calculations on Hydrogenated Forms of Substituted Carbazoles as Hydrogen Storage Materials

Basit Öğe Kaydı
dc.contributor.authorKarakaya, Mustafa
dc.contributor.authorUcun, Fatih
dc.date.accessioned2025-03-23T18:55:30Z
dc.date.available2025-03-23T18:55:30Z
dc.date.issued2017
dc.departmentSinop Üniversitesi
dc.description.abstractThe aim of this work is toexplore the stable hydrogenated forms of carbazole and 9-methylcarbazolemolecules byusing M06-2X density functional as computational method. Binding energies per hydrogenatom in these hydrogenatedforms were calculated by the counterpoisecorrection procedure. Relative energies,complexation and binding energies for the conformers of dodecahydrocarbazole werealso calculated. Stabilities of all thehydrogenated forms were discussed by the analysis of the frontier molecularorbitals.
dc.identifier.endpage206
dc.identifier.issn2149-0104
dc.identifier.issn2149-5262
dc.identifier.issue4
dc.identifier.startpage202
dc.identifier.urihttps://hdl.handle.net/11486/2559
dc.identifier.volume3
dc.language.isoen
dc.publisherIstanbul Gelisim Üniversitesi
dc.relation.ispartofInternational Journal of Engineering Technologies
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_DergiPark_20250323
dc.subjectHydrogen energy technologies
dc.subjecthydrogenation
dc.subjectM06-2X theory
dc.subjectbinding energy.
dc.titleBinding Energy and Stability Calculations on Hydrogenated Forms of Substituted Carbazoles as Hydrogen Storage Materials
dc.typeArticle

Dosyalar

Koleksiyon

Öksüz Yayınları