Bibliographic Details
| Title: |
First-principles calculation of ZrS2 as anode material of aluminium ion battery. |
| Authors: |
Ji, Haiyang1 (AUTHOR) jihaiyang11@sina.com, Lv, Lin1 (AUTHOR) |
| Source: |
Molecular Physics. Jul2025, Vol. 123 Issue 13, p1-8. 8p. |
| Subjects: |
Aluminum batteries, Anodes, Electric conductivity, Diffusion barriers, Ionic conductivity, Ab-initio calculations |
| Abstract: |
Developing low-cost, high-stability, and high-performance new ion battery anode materials is beneficial for the rapid development of ion batteries in fields such as rail transit, electronic products, and aerospace. In this work, the first-principles calculation method was used to study the feasibility of ZrS2 monolayer as an anode material for Al ion batteries. The Al ions adsorbed in the strain system tend to bind to the ZrS2 monolayer. In the adsorption system, the adsorption of Al increases the conductivity of the system. The theoretical specific capacity of Al under full load is 690.303 mAh/g. The average open circuit voltage (OCV) is calculated to be 0.635 V. The diffusion barrier of Al ions is 0.071 eV. ZrS2 monolayer is an attractive anode material for ion batteries. [ABSTRACT FROM AUTHOR] |
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| Database: |
Engineering Source |
