Why alkali-metal-doped carbon nanotubes possess high hydrogen uptake

被引：221

作者：

Froudakis, GE ^{[1
]}

机构：

[1] Univ Crete, Dept Chem, Iraklion 71409, Crete, Greece

来源：

NANO LETTERS | 2001年 / 1卷 / 10期

关键词：

D O I：

10.1021/nl0155983

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：531 / 533

页数：3

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