Abstract
In this paper, the interactions of small gas molecules (CO2, H2O and SO2) with pure MoS2, Rh-MoS2 and Ru-MoS2 were investigated through using of DFT calculations to explore their potential applications as gas sensing. The SO2 gas molecule was found to interact most strongly with the monolayer Ru doped MoS2 with a higher adsorption energy of 1.87 eV. Besides, the SO2 gas molecule were chemisorption on the monolayer surface due to the strong interaction between monolayer Ru-MoS2. Most notably, the monolayer Ru-MoS2 might be a great candidate for efficient SO2 gas sensor.
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