铝改性BN纳米管稳定性及储氢性能的第一性原理研究  

Study on the Stability and Hydrogen Storage Capacity of Al Atom Doped Boron Nitride Nanotube by First-principles

作　　者：张颂[1] 韩伟超[1] 吴学科[1] 黄意[1] 梁冬梅[1,2] 

机构地区：[1]凯里学院物理与电子工程学院,贵州凯里556001 [2]山东大学物理学院,山东济南250100

出　　处：《四川师范大学学报（自然科学版）》2015年第6期893-897,共5页Journal of Sichuan Normal University（Natural Science）

基　　金：贵州省科技厅联合基金(黔科合J字LKK[2013]26号);贵州省科学技术基金(黔科合J字[2011]2114号;黔科合J字[2013]2262号);贵州省教育厅基金(黔教合KY字[2012]061号;黔教合人才团队字[2012]06号)

摘　　要：采用基于密度泛函理论的第一性原理对Al原子掺杂BN纳米管的结构稳定性、电子属性以及储氢性能进行比较系统的研究.结果显示:替换N原子后的Al原子突出纳米管表面,破坏BN纳米管的结构对称性,同时降低BN纳米管的带隙宽度,产生绝缘性向半导体性转变的现象.另外,掺杂后的BN纳米管与氢分子间的相互作用为物理吸附,而且氢分子的吸附可进一步提高纳米管的稳定性;当纳米管内、外表面同时吸附氢时结构稳定性最高,且一个Al原子可吸附5个氢分子.The structural stability, electrical properties and storage property of A1 doped boron nitride nanotube have been investi- gated by using first-principles based on density functional theory. It shows that the A1 atom is prominent to surface after replacing one N atom and the symmetry of boron nitride nanotube has been destroyed. Furthermore, the band gap has been reduced, which suggests that the transformation phenomenon is from insulation to semiconductor. In addition, the adsorption mechanism between doped nano- tube and hydrogen molecules is known as physical absorption, and the stability of doped nanotube has been enhanced after absorbing hydrogen molecules. Then, the doped nanotube, which adsorbs hydrogen molecules in both inner and outer surface, has the highest stability, for five hydrogen molecules absorption.

关 键 词：改性BN纳米管 稳定性 储氢性能 第一性原理 

分 类 号：O647.32[理学—物理化学]