Identification of sulfur gases (environmental pollution) by BeO fullerenes: A DFT study

Abstract

The present study examines the possible applications of Be12O12 fullerene to detect SO2, CS2, H2S, and COS through density functional theory (DFT). These gases had an interaction stability order of SO2 > H2S > COS > CS2. The adsorption energy and electric dipole moment of the molecules seem to be correlated. It is believed that Be12O12 fullerene is a Ф-type electronic sensor for the detection of CS2 and SO2. The results revealed that SO2 and CS2, in the presence of H2S, could serve as Be12O12 fullerenes. Moreover, COS showed the ability to be employed as a electronic sensor. It is also capable of serving as an electronic sensor selectively operating between CS2 and SO2 to change variable electrical conductivity. However, it cannot be assumed to be Ф-type sensor of COS and H2S. The Be12O12 fullerene enjoys a rapid recovery (0.21–0.60 μs) in SO2 and CS2 desorption from the surface at ambient temperature. Therefore, it can be concluded to have the capability of operating in moist media.