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Hydrogen storage properties of Li-, Sc-, Ti-decorated Ψ-graphene: A DFT study.
- Source :
-
International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics . 9/20/2022, Vol. 36 Issue 23, p1-11. 11p. - Publication Year :
- 2022
-
Abstract
- In this paper, the hydrogen storage performance of Sc (Ti, Li)-modified Ψ -graphene (Ψ -g) is investigated by density functional theory (DFT). Sc and Ti can be stably adsorbed on Ψ -g with the binding energies of 4.78 eV and 4.83 eV, respectively. Li atoms can also be stably absorbed on B-doped Ψ -g with the binding energy of 2.51 eV. In addition, Sc and Ti atoms attached on Ψ -g can adsorb up to ten and eight hydrogen molecules, and the hydrogen gravimetric storage capacity reaches 7.93 wt.% and 6.20 wt.%, respectively. Li atoms attached on B-doped Ψ -g can adsorb up to eight hydrogen molecules with the hydrogen gravimetric storage capacity 9.32 wt.%, all meeting DOE standards. On the whole, Bader charge analysis shows that the charge is transferred from C atoms to H atoms, which is more conducive to hydrogen adsorption. All the researches prove that the Sc, Ti-decorated Ψ -g and Li-decorated B-doped Ψ -g are potential hydrogen storage materials. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 02179792
- Volume :
- 36
- Issue :
- 23
- Database :
- Academic Search Index
- Journal :
- International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics
- Publication Type :
- Academic Journal
- Accession number :
- 158871439
- Full Text :
- https://doi.org/10.1142/S0217979222501442