The suitability of two-dimensional Dirac materials ZrSiSe and ZrSiS as potential anode materials for lithium-ion batteries: First-principles study

IF 3.1 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Computational Materials Science Pub Date : 2024-09-28 DOI:10.1016/j.commatsci.2024.113397

Tinghai Yang , Rengui Xiao , Xiang Ke , Fenglian Lu , Hongmei Sun , Keliang Wang

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Abstract

The development of high-performance, high-capacity, and excellent conductivity anode materials is crucial for the advancement of lithium-ion batteries. In this study, we systematically assessed the potential of two-dimensional ZrSiSe and ZrSiS monolayers as anode materials for lithium-ion batteries using first-principles calculations. The results show that ZrSiSe and ZrSiS not only exhibit excellent conductivity and dynamic, thermodynamic stability but also possess a strong lithium adsorption energy on their monolayer surfaces (−0.517 eV and −0.545 eV), low open-circuit voltages (0.3–0.0115 V and 0.289–0.0181 V), low diffusion barriers (0.11 eV and 0.27 eV), and minimal lattice deformation during lithiation and delithiation processes (1.7 % and 1.4 %). Furthermore, even during the lithiation and delithiation processes, ZrSiSe and ZrSiS monolayers maintain good electron conductivity. Based on these results, we believe that ZrSiSe and ZrSiS monolayers are promising candidates for lithium-ion battery anode materials.

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二维狄拉克材料 ZrSiSe 和 ZrSiS 作为锂离子电池潜在负极材料的适用性：第一原理研究

开发高性能、高容量和优异导电性的负极材料对锂离子电池的发展至关重要。在本研究中，我们利用第一原理计算系统地评估了二维 ZrSiSe 和 ZrSiS 单层作为锂离子电池负极材料的潜力。结果表明，ZrSiSe 和 ZrSiS 不仅具有优异的导电性和动态热力学稳定性，而且在其单层表面具有很强的锂吸附能（-0.517 eV 和 -0.545 eV）、较低的开路电压（0.3-0.0115 V 和 0.289-0.0181 V）、较低的扩散势垒（0.11 eV 和 0.27 eV），以及在锂化和脱锂过程中最小的晶格变形（1.7 % 和 1.4 %）。此外，即使在石化和脱硅过程中，ZrSiSe 和 ZrSiS 单层也能保持良好的电子导电性。基于这些结果，我们认为 ZrSiSe 和 ZrSiS 单层有望成为锂离子电池负极材料的候选材料。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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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.