| 镍掺杂单壁碳纳米管阵列储氢的理论研究 |
| |
| 引用本文： | 方兴,程锦荣,袁兴红.镍掺杂单壁碳纳米管阵列储氢的理论研究[J].安徽大学学报(自然科学版),2010,34(2). |
| |
| 作者姓名： | 方兴 程锦荣 袁兴红 |
| |
| 作者单位： | 1. 安徽大学,物理与材料科学学院,安徽,合肥,230039
2. 安徽农业大学,理学院,安徽,合肥,230036 |
| |
| 摘 要： | 采用巨正则蒙特卡罗方法研究常温和中等压强下镍掺杂对单壁碳纳米管阵列物理吸附储氢的影响.计算结果表明,同碱金属掺杂相比,过渡金属原子的d轨道与碳原子的p轨道之间发生的轨道杂化,能更有效地提高镍掺杂SWCNTA的储氢效果.
|
| 关 键 词： | 镍掺杂 单壁碳纳米管阵列 物理吸附 储氢 |
Theoretical study on hydrogen physisorption in Ni-doped single walled carbon nanotube array |
| |
| FANG Xing,CHENG Jin-rong,YUAN Xing-hong.Theoretical study on hydrogen physisorption in Ni-doped single walled carbon nanotube array[J].Journal of Anhui University(Natural Sciences),2010,34(2). |
| |
| Authors: | FANG Xing CHENG Jin-rong YUAN Xing-hong |
| |
| Abstract: | The influences of Ni-doping on hydrogen physisorption in single-walled carbon nanotube array(SWCNTA) were investigated in detail by grand canonical Monte Carlo simulations. A great deal of the authors computational results showed that the hydrogen storage capacity of Ni-doped SWCNTA could be enhanced more efficiently in comparison with alkali-metal doped SWCNTA, because there was a unique hybridization between Ni-d and SWCNT C-p orbitals. |
| |
| Keywords: | Ni-doping single-walled carbon nanotube array physisorption hydrogen storage |
| 本文献已被 CNKI 万方数据 等数据库收录！ |
|
