Evaluate the potential utilization of B24N24 fullerene in the recognition of COS, H2S, SO2, and CS2 gases (environmental pollution)

We employed density functional theory calculations for evaluating the possible usage of B24N24 fullerene in detecting COS, H2S, CS2, SO2 gases. The interaction stability sequence for the gases under investigation is generally as follows: SO2 > H2S > COS > CS2. Seemingly, there is an association between molecules' electric dipole moment and absorption energy. B24N24 fullerene as Phi-type sensor for SO2 and CS2 is regarded as an electronic sensor. It is found that CS2 and SO2 can be recognized by B24N24 fullerene at the H2S presence and COS as a Phi-type sensor. Besides, it has the ability of selective operating between SO2 and CS2 as an electronic sensor for changing varying electrical conductivity values when they are present. It is not a function-type or electronic sensor for H2S and COS gases. For desorbing CS2 and SO2 gases from the surface at ambient temperature, The B24N24 fullerene takes advantage of a short recovery time (0.19 s and 0.4 mu s). Thus, this fullerene is able to work in a wet environment. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

In this study, density functional theory calculations were used to investigate the potential usage of B24N24 fullerene in detecting COS, H2S, CS2, and SO2 gases. The results suggest that B24N24 fullerene can serve as an electronic sensor for recognizing SO2 and CS2, with the ability to selectively operate between the two gases by varying electrical conductivity. Additionally, B24N24 fullerene exhibits a short recovery time for desorbing CS2 and SO2 gases, making it suitable for working in a wet environment.