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• W4308191755 endingPage "155564" @default.
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• W4308191755 abstract "• The MoS 2 -CuO heterojunction model could be built successfully by a first principle study. • The MoS 2 -CuO heterojunction is sensitive to NO gas molecule than CO and NO 2 . • Electrons in N-2p orbit have significant effects than others in NO adsorption process. • The charge transfer mechanism of CO, NO and NO 2 has been described by the deformation charge densities and electron densities analysis. Some polar gas molecules (CO, NO and NO 2 ) have serious influences on the atmospheric environment and human respiratory system, so it is important to design effective gas sensors for detecting the toxic gas molecules and then removing them. In this paper, the MoS 2 -CuO heterojunction model was established and the potential gas adsorption sites were explored. The electronic property and the adsorption characteristics of MoS 2 -CuO heterojunction on CO, NO and NO 2 gas molecules were calculated based on the first-principle. The results show that among them, the NO adsorption system has the highest adsorption energy (3.678eV) and charge transfer (0.126e), with its adsorption distance of 3.088Å. MoS 2 -CuO heterojunction is more sensitive to NO polar molecules than CO and NO 2 gas molecules. Furthermore, the hybridization of N-2p, Cu-3d and O-2p orbits and the charge transfer in the adsorption process are revealed by the partial density of states (PDOS) and the deformation charge density (DCD). It is the main reason why the heterojunction is more sensitive to NO molecules. Therefore, MoS 2 -CuO heterojunction is a promising combination of gas sensor materials, which can be used for the adsorption and detection of polar molecules." @default.
• W4308191755 created "2022-11-09" @default.
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• W4308191755 date "2023-02-01" @default.
• W4308191755 modified "2023-09-29" @default.
• W4308191755 title "The adsorption characteristics of MoS2–CuO heterojunction to polar gas molecules (CO, NO and NO2): A first–principle study" @default.
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• W4308191755 doi "https://doi.org/10.1016/j.apsusc.2022.155564" @default.
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