Aun and Cun (n = 1–5) clusters modified MoS2 monolayers for the adsorption of harmful gases (NH3, NO2, and SO3): First-principles calculations

Abstract This study employed first principles to investigate the adsorption and electrical properties of molybdenum disulfide (MoS2) monolayers modified with Aun and Cun nanoclusters (n = 1–5) for gases, including NH3, NO2, and SO3. To simulate the real doping conditions, 1–5 Au and Cu clusters were used, and the most stable structure was selected based on the binding energy. Subsequently, the impact of metal clusters on modifying intrinsic MoS2 and its gas adsorption properties, including adsorption distance, energy, charge transfer, band structure, work function, and frontier molecular orbitals, were analyzed. The study demonstrated that modifying MoS2 monolayers with Aun and Cun (n = 1–5) clusters boosts electrical conductivity and improves sensitivity to harmful gases, enhancing NH3, NO2, and SO3 detection. Our study focused on the adsorption effects of varying Au and Cu cluster amounts in Aun-MoS2 and Cun-MoS2 systems. In summary, Aun-MoS2 and Cun-MoS2 monolayers offer new insights and theoretical bases for sensing and detecting three gases.