摘要
基于C,B,N和Ga与H原子间的L-J势函数,系统计算了H2处于(n,n)(n=8,10,12)单壁C,BN和GaN纳米管内部及外部不同处的势能.根据势能变化曲线,分析了3种纳米管氢物理吸附能力的差异,给出了H2在3种纳米管外部的势能表达式.研究结果表明:3种纳米管内部的氢吸附力均分别高于管外;随着纳米管直径的增加,各纳米管管内的氢吸附力均略有下降,而管外变化不明显;GaN,BN和C纳米管依次具有更好的储氢能力.
On the basis of the L-J potential functions of C, B, N, Ga and H atoms, the potential of H2 inside and outside the （n,n） （n= 8,10,12） C,BN,and GaN nanotubes was calculated. Further the hydrogen adsorption-aitinity of the three nanotubes were compared and discussed, and the expression of H2 outside the nanotubes was given. It is shown that all the nanotubes have larger hydrogen adsorption-afflnity inside them than outside, and with the increase of the tube-diameter, the H adsorption-afflnity inside tubes decreases and the adsorption-afflnity outside has only lit- tle change. The hydrogen storage properties of the nanotubes have the order of GaN 〈 BN 〈 C.
出处
《分子科学学报》
CAS
CSCD
2008年第1期65-68,共4页
Journal of Molecular Science
基金
南京航空航天大学科研创新基金资助项目(Y0507-013)
关键词
纳米管
H2
势能
储氢
nanotube
H2
potential energy
hydrogen storage
