CO adsorption on Fe-doped vacancy-defected CNTs - A DFT study

被引：18
|
作者：
Liu, Yang [1 ]
Zhang, Hong [2 ]
Zhang, Zhiming [3 ]
Jia, Xiaotong [1 ]
An, Libao [1 ]
机构：
[1] North China Univ Sci & Technol, Coll Mech Engn, 21 Bohai Rd, Caofeidian Xinchen 063210, Tangshan, Peoples R China
[2] North China Univ Sci & Technol, Coll Life Sci, 21 Bohai Rd, Caofeidian Xinchen 063210, Tangshan, Peoples R China
[3] North China Univ Sci & Technol, Coll Mat Sci & Engn, 21 Bohai Rd, Caofeidian Xinchen 063210, Tangshan, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2019年 / 730卷
基金：
中国国家自然科学基金;
关键词：
Carbon nanotube; Gas sensing material; Fe doping; Vacancy defect; Density functional theory; CARBON NANOTUBES; ELECTRONIC-PROPERTIES; MOLECULE ADSORPTION; STABILITY; ATOMS;
D O I：
10.1016/j.cplett.2019.06.013
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 of CO molecules on Fe-doped single-vacancy-defected carbon nanotubes (Fe-SV-CNTs) was computationally investigated. Results show that the interaction of Fe-SV-CNTs with CO, although is slightly weaker than that of Fe-doped intrinsic CNTs, is much stronger than that of intrinsic CNTs and single-vacancy-defected CNTs (SV-CNTs). After CO adsorption, the electrical conductivity of Fe-SV-CNTs has a much more significant change than that of other types of CNTs. Considering that doping transition metals on the defects of SV-CNTs could be achieved much more easily than on the lattices of intrinsic CNTs, Fe-SV-CNTs would be more practical as CO gas sensing material.
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页码：316 / 320
页数：5
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