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Study of Hydrogen Adsorption on a Monolayer Tis3 Decorated with Mg Cations

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Abstract

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 H2 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.

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Funding

FUNDING

The study was supported by a grant from the Russian Science Foundation (project no. 20-73-10171).

CONFLICT OF INTEREST

The authors declare that they have no conflict of interest.

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Authors and Affiliations

  1. Grebenshchikov Institute of Silicate Chemistry, Russian Academy of Sciences, 199155, St. Petersburg, Russia

    M. V. Kalinina, M. Yu. Arsent’ev & S. V. Balabanov

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  1. M. V. Kalinina
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  2. M. Yu. Arsent’ev
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  3. S. V. Balabanov
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Correspondence to M. V. Kalinina.

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Kalinina, M.V., Arsent’ev, M.Y. & Balabanov, S.V. Study of Hydrogen Adsorption on a Monolayer Tis3 Decorated with Mg Cations. Glass Phys Chem 47, 270–275 (2021). https://doi.org/10.1134/S1087659621030044

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