abstract
-
The design of carbon monoxide sensing materials based on intrinsic sulfur (S) vacancies V
S and metal coinage atoms (Au, Ag, and Cu) placed in the VS defects of molybdenum disulfide MoS2 monolayers (ML) decorated with bubbles of zinc oxide (ZnO)12 was studied within the dispersion-corrected density functional theory. First, the possibility of changing between semiconductor-type (n or p) or half-metal characters was demonstrated when the bubble was placed in the VS or if the metal atom is embedded in the VS cavity. Charge transference and strong binding between the (ZnO)12 nanoparticle and the MoS2 monolayer lead to oxidation of CO and prevent nanoparticles from detaching or coalescing. Likewise, the density of states evidenced its behavior as a chemiresistive sensor. In CO oxidation cases on the (ZnO)12 bubble, energy barriers below 0.02 eV were found. Furthermore, the energy reaction path showed that the CO molecule adsorbed on the (ZnO)12 bubble surface could form CO2 and desorb at moderate temperatures. In addition, the heterojunction between the different surfaces and the small nanoparticle of ZnO may explain the role that vacancies and embedded atoms play in the oxidation of CO. © 2025 Elsevier B.V.