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• W4225268952 abstract "In this work, the adsorption of SF 6 decomposition products (SO 2 , SOF 2 , and SO 2 F 2 ) on Ru–MoTe 2 monolayer is investigated based on density‐functional theory (DFT) calculations. The doping structure, band structure, adsorption structure, adsorption energy, charge transfer, density of states (DOS), and molecular orbital are analyzed to better analyze the interaction mechanism between gas molecules and Ru–MoTe 2 system. In the results, it is shown that the conductivity of MoTe 2 monolayer can be greatly increased by doping Ru atom. Pristine MoTe 2 shows a weak adsorption capacity for SO 2 , SOF 2 , and SO 2 F 2 gases, which belongs to physical adsorption. When Ru atom is doped on MoTe 2 , the adsorption capacity of the doping system for these three gases is obviously improved. The adsorption capacity of Ru–MoTe 2 monolayer to the gases is ranked as SO 2 F 2 > SOF 2 > SO 2 . Moreover, the strong interaction between gas molecules and Ru–MoTe 2 surfaces leads to the rise of the conductivity of all adsorption systems to varying degrees, and the degree of the rise of conductivity influenced by gas molecules is ranked as SO 2 F 2 > SO 2 > SOF 2 . Herein, a theoretical basis for the preparation of gas sensors or adsorbers based on Ru–MoTe 2 is provided for detecting and absorbing SF 6 decomposition products." @default.
• W4225268952 created "2022-05-04" @default.
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• W4225268952 date "2022-05-01" @default.
• W4225268952 modified "2023-10-01" @default.
• W4225268952 title "Adsorption and Sensing for SF ₆ Decomposition Products by Ru–MoTe ₂ Monolayer" @default.
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• W4225268952 doi "https://doi.org/10.1002/pssb.202200070" @default.
• W4225268952 hasPublicationYear "2022" @default.
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