稀土金属La吸附掺杂BN纳米管储氢性能的第一性原理研究  

First-principles study on the hydrogen storage properties of La doped BN nanotubes

作　　者：张宁超 任娟[2] 

机构地区：[1]西安工业大学电子信息工程学院,西安710021 [2]西安工业大学理学院,西安710021

出　　处：《四川大学学报（自然科学版）》2018年第1期105-110,共6页Journal of Sichuan University(Natural Science Edition)

基　　金：陕西省教育厅专项科研计划(16JK1361;17JK0366);陕西省科技厅重点研发计划(2017ZDXM-GY-144);西安市科技局科研专项(XAGY010)

摘　　要：本文采用基于密度泛函理论的第一性原理方法研究了稀土金属La吸附掺杂对单壁BN纳米管储氢性能的影响.通过分析计算结果得到,稀土金属La可以稳定吸附到BN纳米管上,每个La原子最多可以吸附六个氢气分子,系统的储氢量能达到4.50wt%,平均结合能为0.223eV.根据态密度图分析可知,由于La的5d、6s轨道与BN纳米管中B、N原子的2p轨道发生杂化,使得La原子与其周围的原子发生了电荷转移,带正电的La原子将会极化吸附在其周围的氢气分子,使得更多的氢气分子聚集在其周围.本文的研究对于实验上合成高性能的BN纳米管储氢材料具有一定的指导意义.The hydrogen adsorptions on La-doped single BN nanotubes were investigated by first-princi- ples based on density functional theory. Our calculated results show that the binding energy of La metal is large enough and ensures the stability toward recyclability. The maximum of six hydrogen molecules adsorbed on the La-doped BN nanotube can store up to 4.50 wt%. The densities of states show that hy- bridizations between La-5p, 5d, 6s states and B-2p, C-2p orbitals appear near the Fermi level. It is clear that the positive charge of La cation can polarize the incoming Hz molecules. The research of this paper has a certain guiding significance for the synthesis of high performance BN nanotube hydrogen storage materials.

关 键 词：BN纳米管 掺杂 密度泛函理论 储氢 

分 类 号：O469[理学—凝聚态物理]