Theoretical study on strain engineering for improving the performance of TiS2 monolayer as cathode material for lithium-sulfur batteries

IF 3.3 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Computational Materials Science Pub Date : 2025-06-30 DOI:10.1016/j.commatsci.2025.114074

Chao Gao , Ruiyu Hao , Jinyan Chen , Yuhan Wang , Jiale Liu , Jianhua Hou

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Abstract

As an effective method for modulating electrochemical characteristics, strain engineering is employed in this study to optimize the properties of TiS₂ monolayer. Through first-principles calculations, we examine the influence of biaxial compressive strain on their structural integrity, electronic structure, and catalytic properties relevant to lithium-sulfur (Li-S) batteries applications. The results reveal that compressive strain enhances the electrical conductivity by increasing band overlap near the Fermi level and strengthens the adsorption of lithium polysulfides (LiPSs) within a moderate binding range. At −5 % strain, the sulfur reduction reaction (SRR) barrier from Li₂S₄ to Li₂S₂ decreases from 0.32 eV to 0.18 eV, while the decomposition energy of Li₂S and the diffusion barrier of Li⁺ are also significantly reduced. These improvements in both catalytic activity and polysulfide anchoring under moderate compressive strain suggest that TiS₂ is a promising candidate for use in next-generation Li-S battery cathodes.

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提高TiS2单层锂硫电池正极材料性能的应变工程理论研究

作为一种有效的电化学特性调制方法，本研究采用应变工程对TiS2单层膜的性能进行优化。通过第一性原理计算，我们研究了双轴压缩应变对其结构完整性、电子结构和与锂硫（Li-S）电池应用相关的催化性能的影响。结果表明，压缩应变通过增加费米能级附近的带重叠来提高导电性能，并在中等结合范围内增强对多硫化锂（LiPSs）的吸附。在−5%应变下，Li2S4到Li2S2的硫还原反应势垒（SRR）从0.32 eV降低到0.18 eV， Li2S的分解能和Li+的扩散势垒也显著降低。在中等压缩应变下，TiS2在催化活性和多硫化物锚定方面的这些改进表明，TiS2是下一代锂电池阴极的有希望的候选者。

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来源期刊

Computational Materials Science 工程技术-材料科学：综合

CiteScore

6.50

自引率

6.10%

发文量

665

审稿时长

26 days

期刊介绍： The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.