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- Title
Study of Hydrogen Adsorption on a Monolayer Tis3 Decorated with Mg Cations.
- Authors
Kalinina, M. V.; Arsent'ev, M. Yu.; Balabanov, S. V.
- 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.
- Subjects
DENSITY functionals; ELECTRON density; DENSITY functional theory; ELECTRON distribution; ADSORPTION (Chemistry)
- Publication
Glass Physics & Chemistry, 2021, Vol 47, Issue 3, p270
- ISSN
1087-6596
- Publication type
Article
- DOI
10.1134/S1087659621030044