Dissociation of water molecules induced by charged-defective carbon nanotubes

被引：7

作者：

Guo, Z. H. ^{[1
,2
]}

Yan, X. H. ^{[1
]}

Yang, Y. R. ^{[1
]}

Deng, Y. X. ^{[1
]}

Lu, D. ^{[1
]}

Wang, D. L. ^{[1
]}

机构：

[1] Nanjing Univ Aeronaut & Astronaut, Coll Sci, Nanjing 210016, Peoples R China

[2] Hunan Univ Sci & Technol, Dept Phys, Changsha 411201, Hunan, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2008年 / 112卷 / 12期

关键词：

D O I：

10.1021/jp709985w

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The dissociation of water molecules on charged-defective single-wall carbon nanotubes is studied by using density functional theory (in castep codes). It is shown that charged carbon nanotubes with C dopant are very effective in the dissociation of water molecules. Calculations indicate that only barriers of 0.167 eV between the transition state and reactant must be offered for the dissociation of water molecule.

引用

页码：4618 / 4621

页数：4

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