Abstract : The performances of hydrogen storage materials directly affect the use of environmental-friendly energy hydrogen. The study of hydrogen storage properties of Li-decorated graphyne na-notubes(GNTs) are based on the first-principle of density functional theory. The results are that GNTs which are made of crimping γ graphyne have high stability, the stable decorated position of one Li is on the twelve bonds constituted by acetylene of GNTs after optimizing. After the hydrogens being added to the position, the results are that the maximum of adsorption is 7 hydrogens, and the mass ratio of adsorption of hydrogen is 2.34wt%. These results have obvious advantages compared with the hydrogen absorption performances of GNTs which have not been decorated and been decorated other atoms. These provide a powerful theoretical basis for design and manufacture of hydrogen storage materials.
