- International Journal of Engineering Technologies
- Vol: 3 Issue: 4
- Binding Energy and Stability Calculations on Hydrogenated Forms of Substituted Carbazoles as Hydroge...
Binding Energy and Stability Calculations on Hydrogenated Forms of Substituted Carbazoles as Hydrogen Storage Materials
Authors : Mustafa Karakaya, Fatih Ucun
Pages : 202-206
View : 15 | Download : 6
Publication Date : 2017-12-13
Article Type : Research
Abstract :The aim of this work is to explore the stable hydrogenated forms of carbazole and 9-methylcarbazole molecules by using M06-2X density functional as computational method. Binding energies per hydrogen atom in these hydrogenated forms were calculated by the counterpoise correction procedure. Relative energies, complexation and binding energies for the conformers of dodecahydrocarbazole were also calculated. Stabilities of all the hydrogenated forms were discussed by the analysis of the frontier molecular orbitals.Keywords : Hydrogen energy technologies, hydrogenation, M06-2X theory, binding energy.