四川大学学报（自然科学版）2018，Vol.55Issue(1)：105-110,6.DOI:10.3969/j.issn.0490-6756.2018.01.017
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
摘要
Abstract
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 w t％ .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 H 2 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Key words
BN nanotubes/Doping/Density functional of theory/Hydrogen storage分类
数理科学引用本文复制引用
张宁超,任娟..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[J].四川大学学报（自然科学版）,2018,55(1):105-110,6.基金项目
陕西省教育厅专项科研计划(16JK1361,17JK0366) （16JK1361,17JK0366）
陕西省科技厅重点研发计划(2017ZDXM-GY-144) （2017ZDXM-GY-144）
西安市科技局科研专项(XAGY010) （XAGY010）
