Carbonyl sulfide gas detection by pure, Zn- and Cd-decorated AlP nano-sheet

Density functional theory was used for investigating the effect of decorating the transitions metals Zn and Cd on the capability of an AlP nano-sheet (AlPNS) in detecting the gas COS. The interaction of the pure AlPNS with COS was a physisorption, and the sensing response of the AlPNS was approximately 8.4. The adsorption energy of COS changed from − 25.1 to − 92.8 and − 96.1 kJ/mol by decorating Zn and Cd onto the surface of the AlPNS, respectively. Also, the corresponding sensing response increased significantly to 52.3 and 80.9, indicating that by increasing the atomic number of metals, the sensitivity of the metal-decorated AlPNS increased. Therefore, compared to Zn, decorating Cd increased the sensitivity of the AlPNS to the COS molecule significantly more, which had a short recovery time of approximately 5.8 s. Our theoretical results further supported the fact that metal-decorated AlP nanostructures can have widespread practical applications. Graphical abstract