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• W3090978840 abstract "We report an atomistic investigation, based on density functional theory calculations within the D3 van der Waals correction, of the adsorption properties of ${mathrm{H}}_{2}, {mathrm{N}}_{2}, {mathrm{O}}_{2}, mathrm{CO}, mathrm{NO}, {mathrm{CO}}_{2}, {mathrm{NO}}_{2}$, and ${mathrm{CH}}_{4}$ on the semiconductor ${mathrm{Sn}}_{3}{mathrm{O}}_{4}(010)$ monolayer surface. Except for ${mathrm{NO}}_{2}$ and $mathrm{NO}$ molecules, the adsorption energies are from $ensuremath{-}64phantom{rule{0.16em}{0ex}}mathrm{m}mathrm{e}mathrm{V}$ (${mathrm{H}}_{2}$) up to $ensuremath{-}167phantom{rule{0.16em}{0ex}}mathrm{m}mathrm{e}mathrm{V}$ (${mathrm{CO}}_{2}$) with the molecule-surface distances larger than $3.30phantom{rule{0.16em}{0ex}}text{AA{}}$ for all molecules, and hence, minor effects were observed on the ${mathrm{Sn}}_{3}{mathrm{O}}_{4}(010)$ surface electronic structure upon adsorption. ${mathrm{NO}}_{2}$ has the largest adsorption energy ($ensuremath{-}525phantom{rule{0.16em}{0ex}}mathrm{m}mathrm{e}mathrm{V}$), which can be explained by closer approach of the two $mathrm{O}$ atoms towards the surface, while $mathrm{NO}$ binds to the surface with about half of the ${mathrm{NO}}_{2}$ adsorption energy (e.g., $ensuremath{-}279phantom{rule{0.16em}{0ex}}mathrm{m}mathrm{e}mathrm{V}$). From Bader analysis, we found substantial charge transfer from the surface to the molecules, $ensuremath{-}0.52phantom{rule{0.16em}{0ex}}e$ (${mathrm{NO}}_{2}$) and $ensuremath{-}0.23phantom{rule{0.16em}{0ex}}e$ ($mathrm{NO}$), which is consistent with the smaller distances to the surface, 2.46 and $2.82phantom{rule{0.16em}{0ex}}text{AA{}}$, respectively. Thus, those results suggest an improved detection performance of ${mathrm{Sn}}_{3}{mathrm{O}}_{4}$ towards ${mathrm{NO}}_{2}$, which can help to design sensor devices based on the ${mathrm{Sn}}_{3}{mathrm{O}}_{4}(010)$ monolayers." @default.
• W3090978840 created "2020-10-08" @default.
• W3090978840 creator A5008420968 @default.
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• W3090978840 date "2020-10-02" @default.
• W3090978840 modified "2023-10-02" @default.
• W3090978840 title "Ab initio investigation of the role of charge transfer in the adsorption properties of H2, N2, O2,CO,NO,CO2, NO2 , and CH4 on the van der Waals layered Sn3O4 semiconductor" @default.
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• W3090978840 doi "https://doi.org/10.1103/physrevmaterials.4.104002" @default.
• W3090978840 hasPublicationYear "2020" @default.
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