Intrinsic carbon nanotubes (CNTs) show limited toxic gas detection, thus, we need to develop a method to fabricate a novel CNT sensor that has good sensitivity. In this study, density functional theory (DFT) was applied to determine the adsorption behavior of Au-doped singlewalled carbon nanotubes (Au-SWCNTs) to SO 2 and H 2 S. The calculated results show that Au-SWCNTs have a high sensitivity to SO 2 and H 2 S. When SO 2 adsorbs on the surface of the nanotube, a large number of electrons transfer from the Au-SWCNT to SO 2 , which results in a decrease in the frontier orbital energy gap and an increase in electrical conductivity. On the other hand, when H 2 S adsorbs on the surface of the nanotube, the electrons transfer from H 2 S to the Au-SWCNT, the frontier orbital energy gap increases, and the electrical conductivity decreases. Thus, SO 2 and H 2 S could be detected by Au-SWCNTs. This conclusion is useful for the development of CNT-based gas sensors and provides a theoretical basis to fabricate Au-SWCNT-based gas sensors.

The gas-sensing properties of Pt-decorated carbon nanotubes (CNTs), which provide a foundation for the fabrication of sensors, have been evaluated. In this study, we calculated the gas adsorption of Pt-decorated (8,0) single-wall CNTs (Pt-SWCNTs) with SO2, H2S, and CO using GGA/PW91 method based on density functional theory. The adsorption energies and the changes in geometric and electronic structures after absorption were comprehensively analyzed to estimate the responses of Pt-SWCNTs. Results indicated that Pt-SWCNTs can respond to the three gases. The electrical characteristics of Pt-SWCNTs show different changes after adsorption. Pt-SWCNTs donate electrons and increase the number of hole carriers after adsorbing SO2, thereby enhancing its conductivity. When H2S is adsorbed on CNTs, electrons are transferred from H2S to Pt-SWCNTs, converting Pt-SWCNTs from p-type to n-type sensors with improved conductivity. However, Pt-SWCNTs obtain electrons and show decreased conductivity when reacted with CO gas.

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C2H2, C2H4, and C2H6 are important oil-dissolved gases in power transformers. Detection of the composition and content of oil-dissolved gases in transformers is very significant in the diagnosis and assessment of the state of transformer operations. The commonly used oil-gas analysis methods have many disadvantages, so this paper proposes a Ni-doped carbon nanotube (Ni-CNT) gas sensor to effectively detect oil-dissolved gases in a transformer. The gas-sensing properties of the sensor to C2H2, C2H4, and C2H6 were studied using the test device. Based on the density functional theory (DFT) the adsorption behaviors of the three gases on intrinsic carbon nanotubes (CNTs) and Ni-CNTs were calculated. The adsorption energy, charge transfer, and molecular frontier orbital of the adsorption system were also analyzed. Results showed that the sensitivity of the CNT sensor to the three kinds of gases was in the following order: C2H2 > C2H4 > C2H6. Moreover, the doped Ni improved the sensor response, and the sensor response and gas concentration have a good linear relationship.