First-Principles Study of 3<i>R</i>-MoS<sub>2</sub> for High-Capacity and Stable Aluminum Ion Batteries Cathode Material

First-Principles Study of 3<i>R</i>-MoS<sub>2</sub> for High-Capacity and Stable Aluminum Ion Batteries Cathode Material

Currently, exploring high-capacity, stable cathode materials remains a major challenge for rechargeable Aluminum-ion batteries (AIBs). As an intercalator for rechargeable AIBs, Al<sup>3+</sup> produces three times the capacity of AlCl<sub>4</sub><sup>−</sup> when...

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Bibliographic Details
Main Authors: Bin Wang, Tao Deng, Quan Zhou, Chaoyang Zhang, Xingbao Lu, Renqian Tao
Format: Article
Language:English
Published: MDPI AG 2024-11-01
Series:Molecules
Subjects:
3<i>R</i>-MoS<sub>2</sub>
cathode
aluminum ion battery
first-principles
intercalation mechanism
Online Access:https://www.mdpi.com/1420-3049/29/22/5433
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Summary:Currently, exploring high-capacity, stable cathode materials remains a major challenge for rechargeable Aluminum-ion batteries (AIBs). As an intercalator for rechargeable AIBs, Al<sup>3+</sup> produces three times the capacity of AlCl<sub>4</sub><sup>−</sup> when the same number of anions is inserted. However, the cathode material capable of producing Al<sup>3+</sup> intercalation is not a graphite material with AlCl<sub>4</sub><sup>−</sup> intercalation but a transition metal sulfide material with polar bonding. In this paper, the insertion mechanism of Al<sup>3+</sup> in 3<i>R</i>-MoS<sub>2</sub> is investigated using first-principles calculations. It is found that Al<sup>3+</sup> tends to insert into different interlayer positions at the same time rather than occupying one layer before inserting into another, which is different from the insertion mechanism of AlCl<sub>4</sub><sup>−</sup> in graphite. Ab initio, molecular dynamics calculations revealed that Al<sup>3+</sup> was able to stabilize the insertion of 3<i>R</i>-MoS<sub>2</sub>. Diffusion barriers indicate that Al<sup>3+</sup> preferentially migrates to nearby stabilization sites in diffusion pathway studies. According to the calculation, the theoretical maximum specific capacity of Al<sup>3+</sup> intercalated 3<i>R</i>-MoS<sub>2</sub> reached 502.30 mAg h<sup>−1</sup>, and the average voltage of the intercalation was in the range of 0.75–0.96 V. Therefore, 3<i>R</i>-MoS<sub>2</sub> is a very promising cathode material for AIBs.
ISSN:1420-3049

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