Adsorption and Activation of O2 on Nitrogen-Doped Carbon Nanotubes

被引：152
|
作者：
Hu, Xingbang [1 ]
Wu, Youting [1 ]
Li, Haoran [2 ]
Zhang, Zhibing [1 ]
机构：
[1] Nanjing Univ, Sch Chem & Chem Engn, Nanjing 210093, Peoples R China
[2] Zhejiang Univ, Dept Chem, Hangzhou 310027, Peoples R China
来源：
JOURNAL OF PHYSICAL CHEMISTRY C | 2010年 / 114卷 / 21期
基金：
中国国家自然科学基金;
关键词：
DENSITY-FUNCTIONAL THEORY; METAL AROMATIC COMPLEXES; OXYGEN-REDUCTION; ELECTROCATALYTIC ACTIVITY; ELECTRONIC-STRUCTURE; SINGLET O-2; SIDE-WALL; NANOPARTICLES; REACTIVITY; OXIDATION;
D O I：
10.1021/jp1000013
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 adsorption and activation of triplet O-2 on the surface of nitrogen-doped carbon nanotube (NCNT) with different diameter and length were investigated. It was found that, rather than the unfavorable adsorption on normal carbon nanotube (CNT), the adsorption of O-2 on NCNT was obviously exothermic and the electron transition of O-2 happened in the adsorption process. The oxygen adsorbed on NCNT showed an interesting electron configuration which was similar to the active oxygen anion. The spin density, charge, and bond length of O-2 changed with the size of NCNT. In combination with the recent results reported by Dai et al. (Science, 2009, 323, 760), it is reasonable to believe that these NCNTs should be a potential metal-free catalyst. The results presented here should be useful for designing and developing effective catalyst based on NCNT.
引用
收藏
页码：9603 / 9607
页数：5
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