LAUSR

Abstract Here, we reported that Fe, Co, and Ni, Cu -doped MoS2 monolayers nanomaterials was a promising approach to improve their gas sensing performance. The adsorptions of NO2 gas molecule on Fe, Co, and Ni, Cu -doped MoS2 monolayer were studied in terms of adsorption energy, charge transfer, band structures, and charge density differences. The results suggested that the adsorption of NO2 gas molecules on the Fe-MoS2 monolayer was energetically favorable, which gives rise to the most stable configurations. Besides, the NO2 gas molecule were physisorbed on the monolayer surface due to the weak interaction between them and Fe, Co, and Ni, Cu -doped MoS2 monolayer. Most notably, the Fe -doped MoS2 monolayer might be a great candidate for low-cost, highly active, and stable catalysts and gas sensors, providing an avenue to facilitate the design of high active MoS2-based two-dimensional gas sensor.