| Cite this article as: Jeiwen-Naibi,Liu Jin-Bao,Zheng Zhi-Hua,Yao Xiao-Long. First-principles study on sodium storage properties of two-dimensional TiS2/TiO2 hybrid nanosheets [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 022002 (in Chinese) |
| First-principles study on sodium storage properties of two-dimensional TiS2/TiO2 hybrid nanosheets |
| Hits 279 Download times 279 Received:May 31, 2023 Revised:June 19, 2023 |
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| DOI
10.19855/j.1000-0364.2025.022002 |
| Key Words
Two-dimensional TiO2 Two-dimensional hybrid materials Sodium ion battery Diffusion First principle |
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| Abstract
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| Two-dimensional TiS2 is a kind of anode material for sodium-ion batteries with great application prospects. However, the poor performance of sodium diffusion kinetics of 2-D TiS2 anode material greatly limits its large-scale application in sodium-ion batteries. This paper uses the first-principles calculation method based on density functional theory to investigate the thermodynamic and kinetic properties of sodium adsorption and diffusion on a two-dimensional TiO2/TiS2 hybrid monolayer. The results show that the 2-D TiO2/TiS2 hybrid monolayer structure has high kinetic and thermodynamic stability. In addition, sodium atoms tend to be adsorbed on the top of the 2-D TiO2/TiS2 hybrid monolayer sulfur-sulfur-oxygen acupoint (S-S-O) and have a lower diffusion energy barrier (0.19eV) along the acupoint-titanium apex - acupoint direction (H1CC-TT-H1'CC). Sodium atoms migrate more easily on two-dimensional TiO2/TiS2 hybrid monolayers than on pure two-dimensional TiS2 monolayers. In this paper, the structural properties and sodium transport characteristics of two-dimensional TiO2/TiS2 hybrid monolayer were revealed through a comprehensive study of the structural stability, optimal adsorption sites and diffusion paths of sodium atoms on two-dimensional TiO2/TiS2 hybrid monolayer, providing theoretical support for the design of high-performance titanium-sodium ion battery anode materials. |
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