Diethanolamine and quaternium-15 interaction studies on antimonene nanosheet based on first-principles studies

In the current work, we employ pristine antimonene nanosheet (SbNS), Sn and Te substituted SbNS as a base substrate for the adsorption of diethanolamine (DEA) and quaternium-15 (Q15) based on density functional theory (DFT) analysis. We used SbNS as a base material for adsorption of the toxic vapors DEA and Q15. We initially assured the stable SbNS structure using formation energy. Moreover, the other important attributes for the adsorption studies such as band structure, energy of adsorption, Bader charge transfer, density of states variability along with electron density variation have been scrutinized upon adsorption of DEA and Q15 molecules on SbNS. The outcome of this research provides evidence for the possible detection of DEA and Q15, which is a major constituent of soaps, detergents, and lubricants. The results of this report suggest that antimonene nanosheet can be used to detect the presence of DEA and Q15 molecules.