Ultra-high hydrogen storage capacity of Li-decorated graphyne: A first-principles prediction
- Department of Physics, East China University of Science and Technology, Shanghai 200237 (China)
- School of Physics and State Key Laboratory of Crystal Materials, Shandong University, Jinan, 250100 Shandong (China)
Graphyne, consisting of sp- and sp{sup 2}-hybridized carbon atoms, is a new member of carbon allotropes which has a natural porous structure. Here, we report our first-principles calculations on the possibility of Li-decorated graphyne as a hydrogen storage medium. We predict that Li-doping significantly enhances the hydrogen storage ability of graphyne compared to that of pristine graphyne, which can be attributed to the polarization of H{sub 2} molecules induced by the charge transfer from Li atoms to graphyne. The favorite H{sub 2} molecules adsorption configurations on a single side and on both sides of a Li-decorated graphyne layer are determined. When Li atoms are adsorbed on one side of graphyne, each Li can bind four H{sub 2} molecules, corresponding to a hydrogen storage capacity of 9.26 wt. %. The hydrogen storage capacity can be further improved to 15.15 wt. % as graphyne is decorated by Li atoms on both sides, with an optimal average binding energy of 0.226 eV/H{sub 2}. The results show that the Li-decorated graphyne can serve as a high capacity hydrogen storage medium.
- OSTI ID:
- 22089498
- Journal Information:
- Journal of Applied Physics, Vol. 112, Issue 8; Other Information: (c) 2012 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
- Country of Publication:
- United States
- Language:
- English
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