用于 K 离子电池的高比容量二维 δ5 硼吩单分子层：第一原理研究

IF 3.3 3区化学 Q2 CHEMISTRY, PHYSICAL

The Journal of Physical Chemistry C Pub Date : 2024-11-20 DOI:10.1021/acs.jpcc.4c04507

Cairui Men, Li Shao, Xuan Li, Yuantao He, Yan Li, Shuo Tian, Meng Wei, Honggang Ye, Yinxiao Du

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引用次数: 0

摘要

钾离子电池（KIBs）因其卓越的安全性和丰富的钾储量而引起了广泛的研究兴趣。虽然钾离子电池技术已经取得了重大突破，但探索有前景的钾离子电池负极材料仍然是一项挑战。开发高性能的二维阳极材料对 KIB 的应用至关重要。在这里，我们通过第一性原理计算，发现了一种理想的阳极材料--金属δ5 硼吩单分子层，它具有 0.117 eV 的低扩散势垒、0.416 V 的低平均开路电压和 1549.37 mA h g-1 的高存储容量。这些关键特性使得δ5 硼吩有希望成为 KIB 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。

Two-Dimensional δ5 Borophene Monolayer with High Specific Capacity for K-Ion Batteries: A First-Principles Study

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Two-Dimensional δ5 Borophene Monolayer with High Specific Capacity for K-Ion Batteries: A First-Principles Study

Potassium-ion batteries (KIBs) have drawn considerable research interest due to their excellent safety and the rich reserve of K. Although there have been great breakthroughs in KIB technology, exploring promising anode materials of KIBs is still a challenge. The development of high-performance two-dimensional anode materials is crucial for applications of KIBs. Here, by first-principles calculations, we find out a desirable anode material, a metallic δ₅ borophene monolayer with a low diffusion barrier of 0.117 eV, a low average open-circuit voltage of 0.416 V, and a high storage capacity of 1549.37 mA h g^–1. Such crucial characteristics make δ₅ borophene a promising candidate for anode materials of KIBs.

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来源期刊

The Journal of Physical Chemistry C 化学-材料科学：综合

CiteScore

6.50

自引率

8.10%

发文量

2047

审稿时长

1.8 months

期刊介绍： The Journal of Physical Chemistry A/B/C is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.