Monitoring of COS, SO 2 , H 2 S, and CS 2 gases by Al 24 P 24 nanoclusters: a DFT inspection

Through utilizing density functional theory (DFT), the current work investigates the potential uses of Al P fullerene for detecting CS , H S, SO , and COS. The interaction order for the stability of these gases was SO > H S > COS > CS . The moment of electric dipole and molecules' adsorption energy seems correlated. Al P fullerene is regarded as an electronic sensor of the Ф-type for detecting SO and CS . According to the findings, CS and SO might act as Al P fullerenes when H S is present. Nevertheless, we cannot presume it to be a COS and H S sensor of Ф-type. At room temperature, the fullerene of Al P has a quick recovery time of 0.50 μs and 0.17 s in CS and SO desorption from the surface. It can thus be inferred that it has the ability to function in moist media.