Abstract
Using density functional theory (DFT), the researchers in this study investigated the potential uses of C4B32 nanocluster in detecting gases such as CS2, H2S, SO2 and COS. The study's results revealed that these gases have varying degrees of stability in the order of SO2 being the most stable, followed by COS, CS2 and H2S. Additionally, the study found a correlation between the electric dipole moment and adsorption energy of the molecules. In this study, the density of states, natural bond orbitals, energetic and electrical properties, and structure optimisation were all investigated using the PBE-D3/6-31G* basis set. The researchers also suggested that C4B32 nanocluster may as an electronic-type and Φ-type sensor in detecting H2S and SO2. According to the study's findings, C4B32 nanocluster cannot be used as a Φ-type sensor for COS and CS2, but they can be used to identify SO2 and H2S when CS2 and COS are present. The C4B32 nanocluster displayed a fast recovery time for H2S and SO2 desorption at room temperature, measuring 69 × 10−6 μs and 3.97 s, respectively, indicating its capacity to perform well in the environment.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
