A comparative study for Hydrogen storage in metal decorated graphyne nanotubes and graphyne monolayers

作者：Lu, Jinlian; Guo, Yanhua; Zhang, Yun; Tang, Yingru; Cao, Juexian^*

来源：Journal of Solid State Chemistry, 2015, 231: 53-57.

DOI：10.1016/j.jssc.2015.08.004

• Graphyne nanotubes
• Ab initio calculations
• Hydrogen storage material

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.

• 出版日期2015-11
• 单位北京计算科学研究中心; 湘潭大学