Year 2017, Volume 3 , Issue 4, Pages 202 - 206 2017-12-13

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

Mustafa KARAKAYA [1] , Fatih UCUN [2]


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.
Hydrogen energy technologies, hydrogenation, M06-2X theory, binding energy.
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Subjects Engineering
Journal Section Makaleler
Authors

Author: Mustafa KARAKAYA
Institution: SINOP UNIVERSITY, FACULTY OF ENGINEERING AND ARCHITECTURE, DEPARTMENT OF ENERGY SYSTEMS ENGINEERING
Country: Turkey


Author: Fatih UCUN
Institution: Süleyman Demirel University, Faculty of Arts and Sciences, Department of Physics
Country: Turkey


Dates

Publication Date : December 13, 2017

Bibtex @research article { ijet334817, journal = {International Journal of Engineering Technologies IJET}, issn = {2149-0104}, eissn = {2149-5262}, address = {}, publisher = {İstanbul Gelisim University}, year = {2017}, volume = {3}, pages = {202 - 206}, doi = {}, title = {Binding Energy and Stability Calculations on Hydrogenated Forms of Substituted Carbazoles as Hydrogen Storage Materials}, key = {cite}, author = {Karakaya, Mustafa and Ucun, Fatih} }
APA Karakaya, M , Ucun, F . (2017). Binding Energy and Stability Calculations on Hydrogenated Forms of Substituted Carbazoles as Hydrogen Storage Materials . International Journal of Engineering Technologies IJET , 3 (4) , 202-206 . Retrieved from https://dergipark.org.tr/en/pub/ijet/issue/32873/334817
MLA Karakaya, M , Ucun, F . "Binding Energy and Stability Calculations on Hydrogenated Forms of Substituted Carbazoles as Hydrogen Storage Materials" . International Journal of Engineering Technologies IJET 3 (2017 ): 202-206 <https://dergipark.org.tr/en/pub/ijet/issue/32873/334817>
Chicago Karakaya, M , Ucun, F . "Binding Energy and Stability Calculations on Hydrogenated Forms of Substituted Carbazoles as Hydrogen Storage Materials". International Journal of Engineering Technologies IJET 3 (2017 ): 202-206
RIS TY - JOUR T1 - Binding Energy and Stability Calculations on Hydrogenated Forms of Substituted Carbazoles as Hydrogen Storage Materials AU - Mustafa Karakaya , Fatih Ucun Y1 - 2017 PY - 2017 N1 - DO - T2 - International Journal of Engineering Technologies IJET JF - Journal JO - JOR SP - 202 EP - 206 VL - 3 IS - 4 SN - 2149-0104-2149-5262 M3 - UR - Y2 - 2017 ER -
EndNote %0 International Journal of Engineering Technologies Binding Energy and Stability Calculations on Hydrogenated Forms of Substituted Carbazoles as Hydrogen Storage Materials %A Mustafa Karakaya , Fatih Ucun %T Binding Energy and Stability Calculations on Hydrogenated Forms of Substituted Carbazoles as Hydrogen Storage Materials %D 2017 %J International Journal of Engineering Technologies IJET %P 2149-0104-2149-5262 %V 3 %N 4 %R %U
ISNAD Karakaya, Mustafa , Ucun, Fatih . "Binding Energy and Stability Calculations on Hydrogenated Forms of Substituted Carbazoles as Hydrogen Storage Materials". International Journal of Engineering Technologies IJET 3 / 4 (December 2017): 202-206 .
AMA Karakaya M , Ucun F . Binding Energy and Stability Calculations on Hydrogenated Forms of Substituted Carbazoles as Hydrogen Storage Materials. IJET. 2017; 3(4): 202-206.
Vancouver Karakaya M , Ucun F . Binding Energy and Stability Calculations on Hydrogenated Forms of Substituted Carbazoles as Hydrogen Storage Materials. International Journal of Engineering Technologies IJET. 2017; 3(4): 202-206.
IEEE M. Karakaya and F. Ucun , "Binding Energy and Stability Calculations on Hydrogenated Forms of Substituted Carbazoles as Hydrogen Storage Materials", International Journal of Engineering Technologies IJET, vol. 3, no. 4, pp. 202-206, Dec. 2017