Chemisorption of NO2 to MoS2 Nanostructures and its Effects for MoS2 Sensors

Abstract The special interactions with NO 2 make MoS 2 promising sensors. Effective gas adsorption and active sites of MoS 2 are crucial for high performance sensors. However, studies of the interactions of MoS 2 with gas have been focused on the physisorption of basal planes. In this article, chemisorption modes, with O , O ‐bidentate or N ‐monodentate bonding, on the (1–1 0) surfaces of MoS 2 structures have been explored in addition to physisorption. The active sites of MoS 2 nanosensors have been predicted to be edge sites of (1–1 0) surfaces and further confirmed by the different sensing performances of vertically and parallelly aligned MoS 2 hybrids. Chemisorption mode with N ‐monodentate bonding has also been calculated to be effective for MoS 2 nanosensors by a two‐probe system simulation and further confirmed by in‐situ Raman and in‐situ diffuse reflectance infrared Fourier transform experiments. High sensitivity and selectivity have also been obtained by the vertical aligned MoS 2 hybrids.