几何限制对碳纳米管中气体小分子吸附与分离的影响

使用DFTB方法研究多种单壁碳纳米管(SWCNTs)的应力-应变关系,预测了在几何限制作用下,其杨氏模量和能带结构的变化规律.系统探讨了外部应力作用下SWCNTs内外表面吸附H_2,N_2和H_2S气体分子能力的变化规律,确定了SWCNTs对于上述混合气体的分离和提纯能力.

Effects of geometrical constraints on the adsorption and separation of small molecules in CNTs

DFTB method is employed to simulate the single walled carbon nanotubes (SWCNTs) with different geometric and electronic configurations.The stress-strain relations of the SWCNTs are studied.The changes of the Young's modulus and the energy band structures of the SWCNTs under some geometric constrains are estimated.The adsorption abilities inside and outside the SWCNTs for hydrogen,nitrogen and hydrogen sulfide gas molecules are carefully discussed.Under the external stresses,the changes of the adsorption abilities for these gases are systematically researched.The separation and purification abilities of the SWCNTs for these three gases are also confirmed.