COF۲ gas adsorption and detection on Al-doped (۸, ۰) single-walled carbon nanotube: A DFT investigation

Carbonyl fluoride (COF۲) is toxic gas that the detection of this organic pollutant in the environment is crucial due to their significant impact on human health. In this study, the adsorption properties of COF۲ on Al-doped SWCNTs, were investigated using density functional theory (DFT) calculations. The results show that this adsorption strongly depends on molecular orientation toward Al-SWCNT. The conductivity and polarizability of Al-SWCNT increases through COF۲ adsorption. Therefore, modified nanotube is expected to be potential candidates for the detection of COF۲ gas.

کلیدواژه ها:

Adsorption ، COF۲ ، Modified Nanotube ، Density Functional Theory