Theoretical prediction of Be2B monolayer as an ultra-high performance anode material for magnesium-ion batteries

IF 3.5 2区物理与天体物理 Q2 PHYSICS, APPLIED

Applied Physics Letters Pub Date : 2023-05-29 DOI:10.1063/5.0153381

X. Ye, Qiang Gao, Hong-Bao Cao, Xiao-Han Wang, Chun-Sheng Liu

引用次数: 0

Abstract

Magnesium-ion batteries (MIBs) are expected to be an alternative to lithium-ion batteries due to the lower cost and immanent safety of Mg. Presently, the major difficulty in breaking through MIBs technology is the lack of desirable anode materials. Based on first-principles calculations, we predict a two-dimensional material named the Be2B monolayer as an excellent anode material. The structural stability is confirmed by superior cohesive energy, positive phonon modes, excellent thermal stability, and strong mechanical stability. Afterward, we explore the performance of the Be2B monolayer as the anode material for MIBs. It exhibits stable Mg atom adsorption with an energy of −0.7 eV, low diffusion barrier (0.1 eV), ultra-high specific capacity (7436 mA h g−1), tiny lattice expansion (0.3%), and low average open-circuit voltage (0.29 V). Thereby, the above-mentioned intriguing findings suggest that the Be2B monolayer can act as a promising anode material for high performance MIBs.

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Be2B单层膜作为镁离子电池超高性能负极材料的理论预测

镁离子电池(MIBs)由于其低成本和内在安全性，有望成为锂离子电池的替代品。目前，突破MIBs技术的主要困难是缺乏理想的阳极材料。基于第一性原理计算，我们预测了一种名为Be2B单层的二维材料作为一种优秀的阳极材料。优异的内聚能、正声子模式、优异的热稳定性和较强的机械稳定性证实了结构的稳定性。随后，我们探索了Be2B单层作为MIBs负极材料的性能。它具有稳定的Mg原子吸附，能量为−0.7 eV，低扩散势垒(0.1 eV)，超高比容量(7436 mA h g−1)，微晶格膨胀(0.3%)和低平均开路电压(0.29 V)。因此，上述有趣的发现表明，Be2B单层可以作为高性能mib的有前途的阳极材料。

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

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.

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