期刊
JOURNAL OF SOLID STATE CHEMISTRY
卷 231, 期 -, 页码 53-57出版社
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jssc.2015.08.004
关键词
Graphyne nanotubes; Ab initio calculations; Hydrogen storage material
资金
- Program for Changjiang Scholars and Innovative Research Team in University [IRT13093]
- National Natural Science Foundation of China [11074212, 11204259, 11374252, 11474245]
- Program for New Century Excellent Talents in University [NCET-12-0722]
- Hunan Provincial Innovation Foundation for Postgraduate [CX2014B255]
A comparative study for hydrogen storage in metal decorated graphyne nanotubes and graphyne monolayers has been investigated within the framework of first-principle calculations. Our results show that the binding energies of Li, Ca, Sc, Ti on graphyne nanotubes are stronger than that on graphyne monolayers. Such strong binding would prevent the formation of metal clusters on graphyne nanotubes. From the charge transfer and partial density of states, it is found that the curvature effect of nanotubes plays an important role for the strong binding strength of metal on graphyne nanotubes. And the hydrogen storage capacity is 4.82 wt%, 5.08 wt%, 4.88 wt%, 4.76 wt% for Li, Ca, Sc, Ti decorated graphyne nanotubes that promise a potential material for storing hydrogen. (C) 2015 Elsevier Inc. All rights reserved.
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