Identification of sulfur gases by an B40 fullerene: A computational study

Abstract

Abstract To evaluate the potential utilization of B40 nano-cluster in the recognition of COS, H2S, SO2, and CS2 gases density functional theory calculations were utilized. Generally, the sequence of stability of interaction for the investigated gases is as below: SO2 > H2S > COS > CS2. It appears that a relationship exists between the absorption energy and the molecules' electric dipole moment. The B40 nano-cluster is Ф-type sensor just for SO2 and an electronic sensor for CS2 and SO2. It can be deduced that B40 nano-cluster can recognize the SO2 at the attendance of H2S, CS2, and COS as a Ф-type sensor. Moreover, it is able to selectively operate between CS2 and SO2 as an electronic sensor due to altering various electrical conductivity values at their attendance. It is neither electronic sensor nor function-type for COS and H2S gases.The B40 nano-cluster for desorption of CS2 and SO2 gases from its surface at room temperature profits from a short recovery time about 29.0 ms and 9.6 s, respectively. It is deduced that this cluster can act at a wet ambient.