氮化硼纳米管阵列储氢的计算机模拟

计算物理 ›› 2007, Vol. 24 ›› Issue (6): 740-744.

氮化硼纳米管阵列储氢的计算机模拟

张立波^1,2, 程锦荣¹

1. 安徽大学物理与材料科学学院, 安徽合肥 230039;
2. 合肥学院数理系, 安徽合肥 230022

收稿日期:2006-06-13 修回日期:2006-12-18 出版日期:2007-11-25 发布日期:2007-11-25
作者简介:张立波(1959-),男,安藏台肥,副教授,从事计算物理与计算材料科学研究.

Simulation of Hydrogen Storage in Boron Nitride Nanotube Arrays

ZHANG Libo^1,2, CHENG Jinrong¹

1. School of Physics and Material Science, Anhui University, Hefei 230039, China;
2. Department of Mathematics and Physics, Hefei College, Hefei 230022, China

Received:2006-06-13 Revised:2006-12-18 Online:2007-11-25 Published:2007-11-25

摘要/Abstract

摘要： 采用巨正则蒙特卡罗方法模拟常温、中等压强下单壁氮化硼纳米管阵列的物理吸附储氢,重点研究压强、纳米管阵列的管径和管间距对单壁氮化硼纳米管阵列物理吸附储氢的影响.计算结果表明,氮化硼纳米管阵列的储氢性能明显优于碳纳米管阵列,在常温和中等压强下的物理吸附储氢量(质量百分数)可以达到和超过美国能源部提出的商业标准.并给出相应的理论解释.

关键词: 单壁氮化硼纳米管阵列, 物理吸附, 储氢, 巨正则蒙特卡罗模拟

Abstract: By the grand canonical Monte Carlo method,physisorption of hydrogen storage in single-walled boron nitride nanotube arrays(SWBNNTA) at moderate pressure with normal temperature is studied.The influences of tube diameter,distance between tubes and pressure on hydrogen physisorption in SWBNNTA are investigated.It indicates that at normal temperature and moderate pressure the hydrogen storage capacity(mass percent) of SWBNNTA is obviously greater than that of single-walled carbon nanotube arrays,and exceeds the commercial standard presented by U.S.Department of Energy.Corresponding theoretical explanation is given.

Key words: single-walled boron nitride nanotube arrays, physisorption, hydrogen storage, grand canonical Monte Carlo simulation

中图分类号:

O647.3
O613

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.

ZHANG Libo, CHENG Jinrong. Simulation of Hydrogen Storage in Boron Nitride Nanotube Arrays[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2007, 24(6): 740-744.

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