Abstract
Two-dimensional tin dioxide is a promising material that can be widely used in gas sensors. The interaction of water molecules with two-dimensional tin dioxide was investigated in this work using first principles (ab initio) methods. The adsorption energies, charge transfer, density of states and electron localization functions (ELF) are calculated for various adsorption structures. As a result, it was shown that during the interaction of water molecules and two-dimensional tin dioxide physical adsorption occurs (not chemical).
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ACKNOWLEDGMENTS
The author is grateful to Hayk Zakaryan for informative discussions and technical suppor during the research. The author is grateful to the Institute of Informatics and Automation Problems (National Academy of Sciences of Armenia) (http://cloud.asnet.am/) for computer resources provided for computations.
Funding
The work was supported by the Science Committee of RA, in the frames of the research project № 20AA-2F022.
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Translated by V.M. Aroutiounian
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Hunanyan, A.A. Interaction of Water Molecule with Two-Dimensional Tin Dioxide. J. Contemp. Phys. 56, 265–268 (2021). https://doi.org/10.3103/S106833722103021X
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DOI: https://doi.org/10.3103/S106833722103021X