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

Autor:	M. V. Kalinina, S. V. Balabanov, M. Yu. Arsent’ev
Rok vydání:	2021
Předmět:	Hydrogen storage Electron density Materials science Adsorption Monolayer Materials Chemistry Ceramics and Composites Physical chemistry Molecule Condensed Matter Physics Functional theory Hydrogen adsorption Adsorption energy
Zdroj:	Glass Physics and Chemistry. 47:270-275
ISSN:	1608-313X 1087-6596
DOI:	10.1134/s1087659621030044
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::ffd66fe68116e18db674eceecc9e85e7 https://doi.org/10.1134/s1087659621030044 Zobrazit plný text záznamu Full text from SpringerLink