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

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.