Study of Hydrogen Adsorption on a Monolayer Tis(3) Decorated with Mg Cations

Study of Hydrogen Adsorption on a Monolayer Tis(3) Decorated with Mg Cations

In this study, the electron density functional theory method is used to obtain maps of the electron density distribution for a monolayer TiS3. The adsorption of H-2 on the surface of a monolayer TiS3 decorated with Mg cations is studied. The adsorption energy is -0.156 eV/molecule, which is a fairly...

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Veröffentlicht in:Glass physics and chemistry 2021-05, Vol.47 (3), p.270-275
Hauptverfasser: Kalinina, M. V., Arsent'ev, M. Yu, Balabanov, S. V.
Format: Artikel
Sprache:eng
Schlagworte:
Materials Science
Materials Science, Ceramics
Science & Technology
Technology
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Zusammenfassung:In this study, the electron density functional theory method is used to obtain maps of the electron density distribution for a monolayer TiS3. The adsorption of H-2 on the surface of a monolayer TiS3 decorated with Mg cations is studied. The adsorption energy is -0.156 eV/molecule, which is a fairly high value, and allows us to consider this material as promising for creating hydrogen storage devices.
ISSN:1087-6596
1608-313X
DOI:10.1134/S1087659621030044