Hydrogen storage by N-ethylcarbazol as a new liquid organic hydrogen carrier: A DFT study on the mechanism

• NEC as a promising candidate for hydrogen storage was analyzed, theoretically.
• NEC hydrogenation is occurred through the less steric hindrance sites.
• Kinetic analysis confirmed that H10-NEC to H12-NEC step is the rate determine step.
• AIM analysis confirmed the hydrogen absorption by a covalent bond nature.

Recently new ways to use renewable sources with sufficient efficiency attract most of the attentions for employment in industrial applications. Most of the researches have been emphasized to discover and examine new materials for hydrogen storage. Therefore, N-ethylcarbazole (NEC) has been examined as a promising liquid organic hydrogen carrier for hydrogen storage. Theoretical calculations were performed using the density functional theory to find the rate determining step (rds) and activation parameters at the standard and experimental conditions. Additionally, solvent effects on this hydrogenation reaction was examined by conductor like polarizable continuum model (CPCM) method in the presence of decalin as industrial solvent. All calculations confirmed that H10-NEC + H2 → H12-NEC is the rds. Natural bond orbital analysis confirmed charge transfer for C∙∙∙H bonds. Quantum theory of atoms in molecules procedure showed that hydrogen storage can be considered as chemisorption by a covalent nature.

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