Abstract
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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.