Why alkali-metal-doped carbon nanotubes possess high hydrogen uptake
Why alkali-metal-doped carbon nanotubes possess high hydrogen uptake
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DOI：
10.1021/nl0155983
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发表时间：
2001-10-01
期刊：
影响因子：
10.8
通讯作者：
Froudakis, GE
中科院分区：
文献类型：
--
作者：
Froudakis, GE
采用量子力学/分子力学(QM/MM)混合模型研究了纯碳纳米管和碱金属掺杂单壁碳纳米管(SWNTs)中分子氢的吸附性质。我们的结果表明，碱金属向管子的电荷转移使H-2分子极化，这种电荷诱导的偶极相互作用是掺杂管子吸氢量较高的原因。
A mixed quantum mechanics/molecular mechanics (QM/MM) model is used for investigating the nature of molecular hydrogen adsorption in pure and alkali-metal-doped single-walled carbon nanotubes (SWNTs). Our results demonstrate that the charge transfer from the alkali metal to the tube polarizes the H-2 molecule and this charge-induced dipole interaction is responsible for the higher hydrogen uptake of the doped tubes.