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。