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

Year 2017, Volume: 3 Issue: 4, 202 - 206, 13.12.2017

Mustafa Karakaya Fatih Ucun

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.

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