钴修饰氮化铝纳米管的储氢性能  

Hydrogen storage of Co-decorated AlN nanotube

作　　者：李平 陈艳 周庭艳 杨昆 李阳军 杨秀德 吴波 LI Ping;CHEN Yan;ZHOU Ting-Yan;YANG Kun;LI Yang-Jun;YANG Xiu-De;WU Bo(School of Physics and Electronic Science,Zunyi Normal University,Zunyi 563006,China;School of Physics and Electronic Science,Guizhou Normal University,Guiyang 560001,China;School of Marine Science and Technology,Northwestern Polytechnical University,Xi’an 710072,China)

机构地区：[1]遵义师范学院物理与电子科学学院,遵义563006 [2]贵州师范大学物理与电子科学学院,贵阳560001 [3]西北工业大学航海学院,西安710072

出　　处：《原子与分子物理学报》2021年第4期73-78,共6页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(11304410,11704426);遵义市青年科技人才项目(遵优青科[2018]7号);贵州省教育厅青年项目(黔教合KY字[2018]310);贵州省高校洁净能源材料与器件特色重点实验室(黔教合KY字[2019]055)。

摘　　要：本文采用密度泛函理论中的广义梯度近似系统地研究了钴原子修饰的 (5,5 )单壁氮化铝纳米管 (SWANNT )的几何结构、电子性质以及储氢性能. 研究结果表明:钴原子倾向于以顶位的形式吸附于 (5,5 ) SWANNT表面N原子上. 在钴原子周围可以吸附4个完整的H分子,平均吸附能为0.624 eV,表明钴原子修饰的SWANNT材料有望在温和环境中实现对H分子的快速吸附和脱附.A comprehensive density functional theory (DFT ) study of the geometric structures, electronic properties, and hydrogen storage properties on Co-decorated (5,5 ) single-walled aluminum nitride nanotube (SWANNT ) was carried out. The results show that Co atom prefers to bind on the top of N atom at the surface of (5,5 ) SWANNT. Co atom can adsorb up to four H 2 molecules with an average adsorption energy of 0.624 eV, which indicates that Co-decorated SWANNT is expected to rapidly adsorb and desorb H 2 molecules under the condition of moderate temperature and pressure.

关 键 词：SWANNT 第一性原理 密度泛函理论 

分 类 号：O561[理学—原子与分子物理]