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- W3136185807 abstract "2D Na3Bi has attracted significant interests due to its surface properties. The adsorption characteristics of gas molecules on Na3Bi monolayer are researched by a first-principles calculation method based on density functional theory. The results show that due to the gas molecular injection, the surface electronic distribution of the 2D Na3Bi is reconstructed with adsorption energy of 0.062-2.837 eV and charge transfer of 0.003-1.565, and show the obvious change of electronic and molecular structures. In addition, the band gap has significantly changed, especially when adsorbed by NO2 and CH2O, the system changes into metallicity. Furthermore, there were noticeable orbital hybridization between NO2 as well as CH2O and Na3Bi monolayer during adsorption process in DOS. It is possible to detect and identify gas molecules by the novel adsorption properties of 2D Na3Bi. This work will provide a theoretical model for the application of Na3Bi-based gas sensitive materials in the future." @default.
- W3136185807 created "2021-03-29" @default.
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- W3136185807 date "2021-05-01" @default.
- W3136185807 modified "2023-09-23" @default.
- W3136185807 title "Adsorption of gas molecules on 2D Na3Bi monolayer: A first-principles study" @default.
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- W3136185807 doi "https://doi.org/10.1016/j.physleta.2021.127280" @default.
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