锂掺杂单壁氮化硼纳米管阵列储氢的理论研究

计算物理 ›› 2010, Vol. 27 ›› Issue (3): 428-432.

锂掺杂单壁氮化硼纳米管阵列储氢的理论研究

程锦荣¹, 方兴¹, 袁兴红^1,2, 王晓¹, 汪志¹

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

收稿日期:2008-12-15 修回日期:2009-04-14 出版日期:2010-05-25 发布日期:2010-05-25
作者简介:程锦荣(1948-),男,上海,教授,从事计算物理与计算材料科学研究.

Theoretical Study on Hydrogen Physisorption in Li-doped Single Walled Boron Nitride Nanotube Array

CHENG Jinrong¹, FANG Xing¹, YUAN Xinghong^1,2, WANG Xiao¹, WANG Zhi¹

1. School of Physics and Material Science, Anhui University, Hefei 230039, China;
2. School of Science, Anhui Agricultural University, Hefei 230036, China

Received:2008-12-15 Revised:2009-04-14 Online:2010-05-25 Published:2010-05-25

摘要/Abstract

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.

关键词: 锂掺杂, 单壁氮化硼纳米管阵列, 物理吸附, 储氢

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.

Key words: Li-doping, single-walled boron nitride nanotube array, physisorption, hydrogen storage

中图分类号:

O647.3
O613

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): 428-432.

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): 428-432.

[1]	任娟, 张宁超, 刘萍萍. 碳气凝胶储氢性能的理论研究[J]. 计算物理, 2019, 36(6): 749-756.
[2]	麻洪吉, 张国英, 方戈亮. 元素替代对MgH₂储氢材料释氢影响机理的第一原理研究[J]. 计算物理, 2017, 34(6): 705-712.
[3]	张立波, 程锦荣. 氮化硼纳米管阵列储氢的计算机模拟[J]. 计算物理, 2007, 24(6): 740-744.
[4]	程锦荣, 袁兴红, 赵敏, 黄德财, 赵力, 张立波. 结构与尺寸对碳纳米管物理吸附储氢的影响[J]. 计算物理, 2005, 22(1): 70-76.
[5]	程锦荣, 闫红, 陈宇, 张立波, 赵力, 黄德财, 唐瑞华. 碳纳米管储氢性能的计算机模拟[J]. 计算物理, 2003, 20(3): 255-258.