Working Mechanism of a BCa Nanotube Carbon Monoxide Gas Sensor

Carbon and BN nanotubes have previously demonstrated extreme sensitivity to several molecules, but they cannot be used to detect highly toxic molecules of CO. In this work, we examine the possibility of a BC3 nanotube （BC3NT） as a potential gas sensor for CO detection by using density functional the...

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Published in理论物理通讯：英文版 Vol. 60; no. 7; pp. 113 - 118
Main Author Ali Ahmadi Peyghan Sirous Yourdkhani Maziar Noei
Format Journal Article
LanguageEnglish
Published 2013
Subjects
BCA
CO分子
CO检测
一氧化碳
工作机制
气体传感器
氮化硼纳米管
碳纳米管
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Summary:Carbon and BN nanotubes have previously demonstrated extreme sensitivity to several molecules, but they cannot be used to detect highly toxic molecules of CO. In this work, we examine the possibility of a BC3 nanotube （BC3NT） as a potential gas sensor for CO detection by using density functional theory calculations. It is found that CO molecule can be absorbed on B and C atoms of BC3NT wall with adsorption energies in the range of -1.0 to -25.9 kcal/mol and it can donate finite charge to the tube. By comparing the HOMO/LUMO energy gaps of the bare and CO adsorbed nanotubes, we deduce that molecular CO can induce significant change in the electrical conductivity of the tube. The conductivity change can generate an electrical signal, which might be useful for CO detection.
Bibliography:11-2592/O3
sensor, boron carbide nanotubes, DFT, carbon monoxide
Carbon and BN nanotubes have previously demonstrated extreme sensitivity to several molecules, but they cannot be used to detect highly toxic molecules of CO. In this work, we examine the possibility of a BC3 nanotube （BC3NT） as a potential gas sensor for CO detection by using density functional theory calculations. It is found that CO molecule can be absorbed on B and C atoms of BC3NT wall with adsorption energies in the range of -1.0 to -25.9 kcal/mol and it can donate finite charge to the tube. By comparing the HOMO/LUMO energy gaps of the bare and CO adsorbed nanotubes, we deduce that molecular CO can induce significant change in the electrical conductivity of the tube. The conductivity change can generate an electrical signal, which might be useful for CO detection.
ISSN:0253-6102