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

被引：19
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
收藏
页码：45 / 50
页数：6
相关论文
共 28 条
  • [1] Computational study of B- or N-doped single-walled carbon nanotubes as NH3 and NO2 sensors
    Bai, Lu
    Zhou, Zhen
    [J]. CARBON, 2007, 45 (10) : 2105 - 2110
  • [2] Extreme oxygen sensitivity of electronic properties of carbon nanotubes
    Collins, PG
    Bradley, K
    Ishigami, M
    Zettl, A
    [J]. SCIENCE, 2000, 287 (5459) : 1801 - 1804
  • [3] Ab initio study of deformed carbon nanotube sensors for carbon monoxide molecules
    da Silva, LB
    Fagan, SB
    Mota, R
    [J]. NANO LETTERS, 2004, 4 (01) : 65 - 67
  • [4] Review of the doping of carbon nanotubes (multiwalled and single-walled)
    Duclaux, L
    [J]. CARBON, 2002, 40 (10) : 1751 - 1764
  • [5] Sensitivity of ammonia interaction with single-walled carbon nanotube bundles to the presence of defect sites and functionalities
    Feng, X
    Irle, S
    Witek, H
    Morokuma, K
    Vidic, R
    Borguet, E
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2005, 127 (30) : 10533 - 10538
  • [6] Oxygen adsorption on graphite and nanotubes
    Giannozzi, P
    Car, R
    Scoles, G
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (03) : 1003 - 1006
  • [7] Spectroscopic characterization of contaminants and interaction with gases in single-walled carbon nanotubes
    Goldoni, A
    Petaccia, L
    Gregoratti, L
    Kaulich, B
    Barinov, A
    Lizzit, S
    Laurita, A
    Sangaletti, L
    Larciprete, R
    [J]. CARBON, 2004, 42 (10) : 2099 - 2112
  • [8] Single-wall carbon nanotube interaction with gases: Sample contaminants and environmental monitoring
    Goldoni, A
    Larciprete, R
    Petaccia, L
    Lizzit, S
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2003, 125 (37) : 11329 - 11333
  • [9] Sensing gases with carbon nanotubes: a review of the actual situation
    Goldoni, A.
    Petaccia, L.
    Lizzit, S.
    Larciprete, R.
    [J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 2010, 22 (01)
  • [10] A simple method to fabricate chemical sensors using horizontally aligned clean carbon nanotubes
    Jung, S. M.
    Jung, H. Y.
    Suh, J. S.
    [J]. SENSORS AND ACTUATORS B-CHEMICAL, 2009, 139 (02): : 425 - 428
123