Binding Energy and Stability Calculations on Hydrogenated Forms of Substituted Carbazoles as Hydrogen Storage Materials
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Tarih
2017
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Istanbul Gelisim Üniversitesi
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
The 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.
Açıklama
Anahtar Kelimeler
Hydrogen energy technologies, hydrogenation, M06-2X theory, binding energy.
Kaynak
International Journal of Engineering Technologies
WoS Q Değeri
Scopus Q Değeri
Cilt
3
Sayı
4
