Computational study of super cell Al-substituted single-walled carbon nanotubes as CO sensor

被引：20

作者：

Hamadanian, Masood ^{[1
,2
]}

Khoshnevisan, Bahram ^{[3
]}

Fotooh, Forough Kalantari ^{[4
]}

Tavangar, Zahra ^{[2
]}

机构：

[1] Univ Kashan, Inst Nano Sci & Nano Technol, Kashan, Iran

[2] Univ Kashan, Fac Chem, Dept Phys Chem, Kashan, Iran

[3] Univ Kashan, Fac Sci, Dept Phys, Kashan, Iran

[4] Islamic Azad Univ, Yazd Branch, Dept Chem, Yazd 89195155, Iran

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2012年 / 58卷

关键词：

CO sensor; Carbon nanotube; Al-substituted SWCNT; DFT; Carbon monoxide; CHEMICAL SENSORS; AB-INITIO; GAS; ADSORPTION; SENSITIVITY; NO2; CONTAMINANTS; MOLECULES; MONOXIDE; BUNDLES;

D O I：

10.1016/j.commatsci.2012.01.001

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Adsorption of carbon monoxide molecule (CO) on super cell Al-substituted (10,0) single walled carbon nanotubes (Al-substituted SWCNTs) with different concentration of aluminum is investigated by using density functional computations to find out its sensing properties for the toxic CO gas. It is found that the sensing properties substantially depends on the Al concentrations, because of band structure modifications in comparison with the pristine (10, 0) SWCNT after the adsorption of CO molecule. Also, these properties are strongly dependent on the sites of the SWCNT that the CO molecule is attached. These modified nanotubes acceptable sensors for detecting the CO toxic gas. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：45 / 50

页数：6

共 28 条

[1] Computational study of B- or N-doped single-walled carbon nanotubes as NH3 and NO2 sensors [J].