Theoretical prediction of metallic R12-graphene as a promising anode material for potassium-ion batteries with high ion mobility, high capacity, and excellent electrolyte wettability

IF 3.5 2区物理与天体物理 Q2 PHYSICS, APPLIED

Applied Physics Letters Pub Date : 2023-08-28 DOI:10.1063/5.0167716

Qing-Yang Wu, Tian-Le Zhao, X. Ye, He Lin, Xiaohong Zheng, Ran Jia, Chun-Sheng Liu

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引用次数: 0

Abstract

Although graphene has excellent electrical and mechanical properties, the giant delocalized π-electron system makes it chemically inert. Here, we propose an idea to design two-dimensional (2D) carbon allotropes via incorporating multiple rings in sp2-hybridized carbon networks, which can break the π-bonding network and enhance the surface reactivity. By assembling molecule of cyclobut(a)acenaphthylene, we predict a monolayer 2D carbon material, named as R12-graphene, which is composed of quadrilateral, pentagonal, hexagonal, and dodecagonal carbon rings. It shows great stability in energetic, dynamic, thermodynamic, and mechanical aspects. It exhibits high-performance as an anode material for potassium-ion batteries (PIBs), including an intrinsic metallic behavior, a high theoretical capacity (632 mA h g−1), a low K diffusion barrier (0.33 eV), and a low average open-circuit voltage (0.5 V). The presence of electrolytes can provide better K ion adsorption and diffusion capability compared to that in vacuum. Furthermore, R12-graphene has excellent wettability toward some commonly used electrolytes, which is beneficial for improving the charge/discharge rate for PIBs.

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金属r12 -石墨烯具有高离子迁移率、高容量和优异的电解质润湿性，有望成为钾离子电池阳极材料的理论预测

虽然石墨烯具有优异的电学和力学性能，但巨大的离域π-电子系统使其具有化学惰性。本文提出了一种通过在sp2杂化碳网络中加入多个环来设计二维(2D)碳同素异形体的思路，这可以打破π键网络，提高表面反应性。通过组装环(a)苊分子，我们预测了一种单层二维碳材料，命名为r12 -石墨烯，它由四边形、五边形、六边形和十二边形碳环组成。它在能量、动力、热力学和力学方面表现出极大的稳定性。作为钾离子电池(PIBs)的阳极材料，它表现出高性能，包括固有的金属行为，高理论容量(632 mA h g - 1)，低K扩散势垒(0.33 eV)和低平均开路电压(0.5 V)。与真空相比，电解质的存在可以提供更好的K离子吸附和扩散能力。此外，r12 -石墨烯对一些常用电解质具有良好的润湿性，这有利于提高pib的充放电速率。

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.