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Study of Hydrogen Adsorption on a Monolayer Tis3 Decorated with Mg Cations
Glass Physics and Chemistry ( IF 0.8 ) Pub Date : 2021-06-24 , DOI: 10.1134/s1087659621030044
M. V. Kalinina , M. Yu. Arsent’ev , S. V. Balabanov

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.



中文翻译:

Mg 阳离子修饰的单层 Tis3 上的氢吸附研究

摘要

在本研究中,电子密度泛函理论方法用于获得单层 TiS 3的电子密度分布图。研究了H 2在Mg 阳离子修饰的单层TiS 3表面的吸附。吸附能为 –0.156 eV/分子,这是一个相当高的值,使我们认为这种材料有望用于制造储氢装置。

更新日期:2021-06-24
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