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Density functional theory (DFT) method was employed in this work to theoretically study the adsorption behavior of borophene towards SO2 molecules. The adsorption systems for one molecule and up to eight molecules were conducted to comprehensively understand adsorption ability and capacity of borophene upon SO2. The density of state (DOS) was also analyzed to help understand the electronic behavior...
We explored the adsorption of SO2, SOF2, and SO2F2 on Pt- or Au-doped MoS2 monolayer based on density functional theory. The adsorption energy, adsorption distance, charge transfer as well as density of states were discussed. SO2 and SOF2 exhibit strong chemical interactions with Pt-doped MoS2 based on large adsorption energy, charge transfer, and changes of electron orbitals in gas molecule. SO2...
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