Hydrogen adsorption on zigzag (8,0) boron nitride nanotubes.
Hydrogen adsorption on zigzag (8,0) boron nitride nanotubes.
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DOI：
10.1063/1.1799958
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发表时间：
2004-10
期刊：
影响因子：
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通讯作者：
Xiaojun Wu;Jinlong Yang;Jianbo Hou;Qing-shi Zhu
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文献类型：
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作者：
Xiaojun Wu;Jinlong Yang;Jianbo Hou;Qing-shi Zhu
采用密度泛函理论和超原胞方法研究了H原子在（8，0）锯齿形氮化硼纳米管上的化学吸附.考虑每32个B和32个N有1至4个H原子。结果表明，H原子优先吸附在相邻B和N原子的顶位上，形成沿着管轴方向的扶手椅型链。发现H原子在碳管上的吸附能存在奇偶振荡行为，偶数H原子的平均吸附能明显大于奇数H原子。结果可以用前线轨道理论来理解。基于这种吸附行为，研究了几种覆盖率为50%和100%的H吸附氮化硼纳米管的高对称结构。具有50%覆盖率的线对图案在所选配置中具有最大的每H（2）平均吸附能，对应于约4wt%的储氢。
The chemical adsorption of H atoms on an (8,0) zigzag boron nitride nanotube is studied using the density functional theory with the supercell method. One to four H atoms per 32 B and 32 N are considered. The results show that H atoms prefer to adsorb on the top sites of adjacent B and N atoms to form an armchair chain along the tube axis. An even-odd oscillation behavior of the adsorption energy of H atoms on the tube is found, and the average adsorption energy of even H atoms is obviously bigger than that of odd H atoms. The results can be understood with the frontier orbital theory. Based on this adsorption behavior, several high-symmetric structures of H adsorbed boron nitride nanotubes with 50% and 100% coverages are studied. The pairs of lines' pattern with 50% coverage has the biggest average adsorption energy per H(2) among the chosen configurations, corresponding to approximately 4 wt % hydrogen storage.