A catalyst-free achieving of N-doped carbon nanotubes: The healing of single-vacancy defects by NO molecule

被引：4
|
作者：
Esrafili, Mehdi D. [1 ]
Saeidi, Nasibeh [1 ]
机构：
[1] Univ Maragheh, Dept Chem, Lab Theoret Chem, Maragheh, Iran
来源：
CHEMICAL PHYSICS LETTERS | 2018年 / 691卷
关键词：
Carbon nanotube; Healing; Nitrogen oxide; DFT; Vacancy; OXYGEN REDUCTION REACTION; TOPOLOGICAL DEFECTS; ELECTRONIC-PROPERTIES; ADSORPTION; BORON; GRAPHENE; MONOXIDE; ENERGY;
D O I：
10.1016/j.cplett.2017.11.017
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 are performed to study the healing mechanism of single-vacancy defects in zigzag (n,0) CNTs by NO molecule (n = 6,8,10). The results indicate that the healing process proceeds through a two-step mechanism. First, NO molecule adsorbs over the defective site. Then, the extra oxygen atom (O-ads) is eliminated by three different ways: (i) NO + O-ads -> NO2, (ii) CO + O-ads -> CO2, or (iii) SO2 + O-ads -> SO3. The dependency of the healing process on the tube diameter is studied in detail. The results of this work suggest a novel approach to achieve N-doped CNTs. (C) 2017 Elsevier B.V. All rights reserved.
引用
收藏
页码：172 / 177
页数：6
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