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

页码：172 / 177

页数：6

共 53 条

[41] Adsorption and Dissociation of Ammonia Borane Outside and Inside Single-Walled Carbon Nanotubes: A Density Functional Theory Study [J].

Sun, Chenghua ;

Du, Aijun ;

Yao, Xiangdong ;

Smith, Sean C. .

JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115 (25) :12580-12585

[42] Band-gap modification of defective carbon nanotubes under a transverse electric field [J].

Tien, LG ;

Tsai, CH ;

Li, FY ;

Lee, MH .

PHYSICAL REVIEW B, 2005, 72 (24)

[43]

TM J Frisch G.W., GAUSSIAN 09

[44] Controllable healing of defects and nitrogen doping of graphene by CO and NO molecules [J].

Wang, B. ;

Pantelides, S. T. .

PHYSICAL REVIEW B, 2011, 83 (24)

[45] Theoretical Investigation of the Interaction between Carbon Monoxide and Carbon Nanotubes with Single-Vacancy Defects [J].

Xiao, Bo ;

Zhao, Jing-xiang ;

Ding, Yi-hong ;

Sun, Chia-chung .

CHEMPHYSCHEM, 2010, 11 (16) :3505-3510

[46] Boron-Doped Carbon Nanotubes as Metal-Free Electrocatalysts for the Oxygen Reduction Reaction [J].

Yang, Lijun ;

Jiang, Shujuan ;

Zhao, Yu ;

Zhu, Lei ;

Chen, Sheng ;

Wang, Xizhang ;

Wu, Qiang ;

Ma, Jing ;

Ma, Yanwen ;

Hu, Zheng .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2011, 50 (31) :7132-7135

[47] Hydrogen adsorption and cohesive energy of single-walled carbon nanotubes [J].

Ye, Y ;

Ahn, CC ;

Witham, C ;

Fultz, B ;

Liu, J ;

Rinzler, AG ;

Colbert, D ;

Smith, KA ;

Smalley, RE .

APPLIED PHYSICS LETTERS, 1999, 74 (16) :2307-2309

[48] Potential dependent and structural selectivity of the oxygen reduction reaction on nitrogen-doped carbon nanotubes: a density functional theory study [J].

Zhang, P. ;

Lian, J. S. ;

Jiang, Q. .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2012, 14 (33) :11715-11723

[49] A DFT study of SO2 and H2S gas adsorption on Au-doped single-walled carbon nanotubes [J].

Zhang, Xiaoxing ;

Dai, Ziqiang ;

Chen, Qinchuan ;

Tang, Ju .

PHYSICA SCRIPTA, 2014, 89 (06)

[50] Novel chemical sensor for cyanides: Boron-doped carbon nanotubes [J].

Zhang, YM ;

Zhang, DJ ;

Liu, CB .

JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (10) :4671-4674

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