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 50 条

[1] Theoretical Investigation of the Interaction between Carbon Monoxide and Carbon Nanotubes with Single-Vacancy Defects
Xiao, Bo
Zhao, Jing-xiang
Ding, Yi-hong
Sun, Chia-chung
CHEMPHYSCHEM, 2010, 11 (16) : 3505 - 3510
[2] A DFT study on the healing of N-vacancy defects in boron nitride nanosheets and nanotubes by a methylene molecule
Esrafili, Mehdi D.
Saeidi, Nasibeh
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2017, 117 (24)
[3] Molecular Dynamics of Catalyst-Free Edge Elongation of Boron Nitride Nanotubes Coaxially Grown on Single-Walled Carbon Nanotubes
Hisama, Kaoru
Bets, Ksenia V.
Gupta, Nitant
Yoshikawa, Ryo
Zheng, Yongjia
Wang, Shuhui
Liu, Ming
Xiang, Rong
Otsuka, Keigo
Chiashi, Shohei
Yakobson, Boris I.
Maruyama, Shigeo
ACS NANO, 2024, 18 (45) : 31586 - 31595
[4] Single-crystalline CoFe nanoparticles encapsulated in N-doped carbon nanotubes as a bifunctional catalyst for water splitting
Zeng, Xiaojun
Jang, Myeong Je
Choi, Sung Mook
Cho, Hyun-Seok
Kim, Chang-Hee
Myung, Nosang Vincent
Yin, Yadong
MATERIALS CHEMISTRY FRONTIERS, 2020, 4 (08) : 2307 - 2313
[5] Winterberries-like 3D network of N-doped porous carbon anchoring on N-doped carbon nanotubes for highly efficient platinum-based catalyst in methanol electrooxidation
Wang, Tong
He, Jianting
Wu, Qin
Yu, Yunqi
Chen, Kangcheng
Shi, Daxin
Zhang, Yaoyuan
Li, Hansheng
CARBON, 2023, 201 : 200 - 211
[6] From dots to tubes - the reversed scenario of bottom-up external-catalyst-free synthesis of N-doped carbon nanotubes
Kolanowska, Anna
Lukowiec, Dariusz
Krzywiecki, Maciej
Bok-Badura, Joanna
Boncel, Slawomir
CHEMICAL COMMUNICATIONS, 2023, 59 (49) : 7659 - 7662
[7] The Role of N-Doped Multiwall Carbon Nanotubes in Achieving Highly Efficient Polymer Bulk Heterojunction Solar Cells
Lu, Luyao
Xu, Tao
Chen, Wei
Lee, Ju Min
Luo, Zhiqiang
Jung, In Hwan
Park, Hyung Il
Kim, Sang Ouk
Yu, Luping
NANO LETTERS, 2013, 13 (06) : 2365 - 2369
[8] Catalyst-free fabrication of one-dimensional N-doped carbon coated TiO2 nanotube arrays by template carbonization of polydopamine for high performance electrochemical sensors
Wang, Jiao
Zeng, Yan
Wan, Lingling
Zhao, Jiayang
Yang, Jun
Hu, Jie
Miao, Feifan
Zhan, Weiting
Chen, Rongsheng
Liang, Feng
APPLIED SURFACE SCIENCE, 2020, 509
[9] Density functional study of super cell N-doped (10,0) zigzag single-walled carbon nanotubes as CO sensor
Hamadanian, Masood
Khoshnevisan, Bahram
Fotooh, Forough Kalantari
STRUCTURAL CHEMISTRY, 2011, 22 (06) : 1205 - 1211
[10] Catalyst-free growth of single- to few-layered graphene and carbon nanotubes on an ionic liquid surface
Shen, Jiawei
He, Yi
Gao, Cheng
Yang, Bo
Tao, Xiangming
Wang, Miao
Ye, Gaoxiang
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 2022, 653

← 1 2 3 4 5 →