On the Free Radical Scavenging Capability of Carboxylated Single-Walled Carbon Nanotubes

被引：28

作者：

Francisco-Marquez, Misaela ^{[1
]}

Galano, Annia ^{[1
]}

Martinez, Ana ^{[2
]}

机构：

[1] Univ Autonoma Metropolitana Iztapalapa, Dept Quim, Mexico City 09340, DF, Mexico

[2] Univ Nacl Autonoma Mexico, Inst Invest Mat, Dept Fis Condensada & Criogenia, Mexico City 04510, DF, Mexico

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2010年 / 114卷 / 14期

关键词：

DENSITY FUNCTIONALS; PURIFICATION; REACTIVITY; CHEMISTRY; ADSORPTION; MECHANISM; SOLUTES; SILICON; MODELS;

D O I：

10.1021/jp100065t

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：

Density functional theory calculations have been used to model the efficiency of carboxylated single-walled carbon nanotubes (SWCNT) to act as free radical scavengers, relative to that or their corresponding nonfunctionalized partners The exergonicity of the reactions between carboxylated SWCNTs and the studied free radicals was found to be dependent on the site of functionalization as well as on the site of reaction The major conclusion from this work is that carboxylated SWCNTs are at least as good, or even better, free radical scavengers than their nonfunctionalized partners It is proposed that the presence of COOH groups would increase the free radical scavenging activity of SWCNTs, provided that the coverage occurs in such an amount that there is enough free space on the walls for the reactions to take place The reliability of the calculations reported in the present work has been tested by comparison with different levels of theory

引用

页码：6363 / 6370

页数：8

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