| 锂掺杂单壁氮化硼纳米管阵列储氢的理论研究 |
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| 引用本文： | 程锦荣,方兴,袁兴红,王晓,汪志.锂掺杂单壁氮化硼纳米管阵列储氢的理论研究[J].计算物理,2010,27(3). |
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| 作者姓名： | 程锦荣 方兴 袁兴红 王晓 汪志 |
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| 作者单位： | 1. 安徽大学物理与材料科学学院,安徽,合肥,230039
2. 安徽大学物理与材料科学学院,安徽,合肥,230039;安徽农业大学理学院,安徽,合肥,230036 |
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| 摘 要： | 采用巨正则蒙特卡罗方法,研究锂掺杂对单壁氮化硼纳米管阵列(SWBNNTA-Single Walled Boron Nitride Nanotube Array)物理吸附储氢的影响.揭示锂掺杂是提高SWBNNTA储氢能力的有效手段,并给出最佳掺杂方案.计算结果表明,选择最佳的掺杂方案,并合理控制SWBNNTA的结构与尺寸,可使锂掺杂SWBNNTA在常温、中等压强下的物理吸附储氢量达到和超过美国能源部提出的2015年研究目标.
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| 关 键 词： | 锂掺杂 单壁氮化硼纳米管阵列 物理吸附 储氢 |
Theoretical Study on Hydrogen Physisorption in Li-doped Single Walled Boron Nitride Nanotube Array |
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| CHENG Jinrong,FANG Xing,YUAN Xinghong,WANG Xiao,WANG Zhi.Theoretical Study on Hydrogen Physisorption in Li-doped Single Walled Boron Nitride Nanotube Array[J].Chinese Journal of Computational Physics,2010,27(3). |
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| Authors: | CHENG Jinrong FANG Xing YUAN Xinghong WANG Xiao WANG Zhi |
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| Institution: | 1.School of Physics and Material Science/a>;Anhui University/a>;Hefei 230039/a>;China/a>;2.School of Science/a>;Anhui Agricultural University/a>;Hefei 230036/a>;China |
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| Abstract: | Hydrogen physisorption in Li-doped single-walled boron nitride nanotube array (SWBNNTA) is investigated in detail with grand canonical Monte Carlo simulations.It indicates that Li-doping is an effective mean to increase hydrogen storage capacity of SWBNNTA.The best doping scheme is studied.It shows that hydrogen storage capacity of Li-doped SWBNNTA at normal temperature and moderate pressure can exceed 2015 object of the U.S.Department of Energy. |
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| Keywords: | Li-doping single-walled boron nitride nanotube array physisorption hydrogen storage |
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