Li修饰的石墨炔纳米管储氢性能的第一性原理研究

First-principles study of the ability for Hydrogen sorption of Li decorated Graphdiyne nanotubes

摘要:

摘要：储氢材料的性能直接影响环保能源氢的使用，基于密度泛函理论的第一性原理计算，研究了石墨炔纳米管被Li原子修饰后的储氢性能. 结果表明：由γ相石墨炔片卷曲得到的石墨炔纳米管结构的稳定性高；优化结构后发现单个Li的最稳定的修饰位是在单胞石墨炔纳米管的乙炔键所围成的十二元环处；在修饰位上逐步添加氢分子进行分析后，得到最大吸附数为7个氢分子的结果，吸附氢分子的质量比达到2.34wt%，这与之前未修饰和用其他原子修饰后的石墨炔纳米管吸氢性能相比具有明显优势，为设计和制造储氢材料提供了有力的理论依据．

Abstract:

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.