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A computational study of LiBH4 clusters and enhancement of their hydrogen storage by excess electrons.
- Source :
-
International Journal of Energy Research . Apr2017, Vol. 41 Issue 5, p747-754. 8p. 4 Diagrams, 1 Chart. - Publication Year :
- 2017
-
Abstract
- The electronic structures and energies of neutral and anionic (LiBH4) x clusters ( x = 1 - 5) have been systematically studied by using density functional theory with the B3LYP/6-311++G(d, p) level. For investigating the importance of excess electrons on hydrogen storage capacity, the interactions between hydrogen atoms and the anionic (LiBH4) x clusters are also examined. The calculated formation energies of the anionic clusters show that the anionic clusters have a high thermal stability. It is found that hydrogen atoms are adsorbed on the anionic (LiBH4) x clusters chemically with adsorption energies in the range of −69.13 - −153.73 kcal/mol. The hydrogen storage capacity can be improved from 18.51% to 19.26 - 22.12% in weight percent depending on the size of various anionic (LiBH4) x clusters. Our calculation results show that the existence of excess electrons on the (LiBH4) x clusters can enhance the hydrogen storage capacity. The Mulliken charge analysis was performed to illustrate the interactions between H atoms and the anionic (LiBH4) x clusters. Copyright © 2016 John Wiley & Sons, Ltd. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 0363907X
- Volume :
- 41
- Issue :
- 5
- Database :
- Academic Search Index
- Journal :
- International Journal of Energy Research
- Publication Type :
- Academic Journal
- Accession number :
- 121851259
- Full Text :
- https://doi.org/10.1002/er.3689