A DFT study of SO₂ and H₂S gas adsorption on Au-doped single-walled carbon nanotubes

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 single-walled 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.