Two-dimensional BC12 as an ultra-high performance anode material for lithium-ion batteries

IF 3.5 2区物理与天体物理 Q2 PHYSICS, APPLIED

Applied Physics Letters Pub Date : 2024-09-09 DOI:10.1063/5.0226785

Xiao-Juan Ye, Hong-Bao Cao, Rui Shen, Chun-Sheng Liu

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引用次数: 0

Abstract

With the gradual development of renewable energy, search for high-performance energy storage materials as anodes for lithium-ion batteries (LIBs) has become urgent. Two-dimensional (2D) materials are considered as candidates for anode materials due to their unique structure and physicochemical properties. Based on first-principles calculations, we propose a 2D material, BC12 monolayer, as an excellent anode for LIBs. BC12 exhibits outstanding dynamic, mechanical, and thermal stability. In addition, BC12 monolayers show not only remarkably high storage capacity (2767.57 mA h g−1) but also low diffusion barrier energy (0.175 eV) and appropriate open circuit voltage (0.3 V). A small volume expansion (0.38%) is also observed during the lithiation process. Furthermore, we undertake a comprehensive analysis on the impact of carbon vacancy in BC12. The presence of carbon vacancy makes the adsorption and diffusion of Li relatively weak, which should be carefully handled in the experimental synthesis process. The above-mentioned investigation offers valuable insights and guidance for the future development and application of 2D anode materials in metal-ion batteries.

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二维 BC12 作为锂离子电池的超高性能负极材料

随着可再生能源的逐步发展，寻找高性能储能材料作为锂离子电池（LIBs）的负极已成为当务之急。二维（2D）材料因其独特的结构和物理化学特性被认为是阳极材料的候选材料。基于第一原理计算，我们提出了一种二维材料 BC12 单层，作为锂离子电池的优良阳极。BC12 具有出色的动态、机械和热稳定性。此外，BC12 单层不仅显示出极高的存储容量（2767.57 mA h g-1），而且还具有较低的扩散势垒能（0.175 eV）和适当的开路电压（0.3 V）。在锂化过程中还观察到了微小的体积膨胀（0.38%）。此外，我们还全面分析了 BC12 中碳空位的影响。碳空位的存在使得锂的吸附和扩散相对较弱，在实验合成过程中应谨慎处理。上述研究为未来二维负极材料在金属离子电池中的开发和应用提供了宝贵的启示和指导。

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

Applied Physics Letters 物理-物理：应用

CiteScore

6.40

自引率

10.00%

发文量

1821

审稿时长

1.6 months

期刊介绍： Applied Physics Letters (APL) features concise, up-to-date reports on significant new findings in applied physics. Emphasizing rapid dissemination of key data and new physical insights, APL offers prompt publication of new experimental and theoretical papers reporting applications of physics phenomena to all branches of science, engineering, and modern technology. In addition to regular articles, the journal also publishes invited Fast Track, Perspectives, and in-depth Editorials which report on cutting-edge areas in applied physics. APL Perspectives are forward-looking invited letters which highlight recent developments or discoveries. Emphasis is placed on very recent developments, potentially disruptive technologies, open questions and possible solutions. They also include a mini-roadmap detailing where the community should direct efforts in order for the phenomena to be viable for application and the challenges associated with meeting that performance threshold. Perspectives are characterized by personal viewpoints and opinions of recognized experts in the field. Fast Track articles are invited original research articles that report results that are particularly novel and important or provide a significant advancement in an emerging field. Because of the urgency and scientific importance of the work, the peer review process is accelerated. If, during the review process, it becomes apparent that the paper does not meet the Fast Track criterion, it is returned to a normal track.