BC6NA monolayer as an ideal anode material for high-performance sodium-ion batteries

IF 2.7 4区生物学 Q2 BIOCHEMICAL RESEARCH METHODS

Journal of molecular graphics & modelling Pub Date : 2024-07-19 DOI:10.1016/j.jmgm.2024.108832

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Abstract

Selecting an appropriate anode material (AM) has been considered to be a crucial initial step in advancing high-performance batteries. Within this piece of research, we examine the suitability of the BC₆NA monolayer (referred to as BC₆NAML) as an AM by first-principles calculations. The BC₆NAML exhibits metallic behavior consistently, even with varying concentrations of Na atoms, making it an ideal choice for battery usages. Our findings revealed that the theoretical storage capacity for Na-adhered BC₆NAML was 406.36 mAhg⁻¹, surpassing graphite, TiO₂, BC₆NA, and numerous other 2D materials. The BC₆NAML also demonstrates a diffusion barrier of 0.39 eV and favorable diffusivity of Na-ions. Although the open-circuit voltage (OCV) of BC6NAML was temperate and lower compared to the OCV of other AMs like TiO₂, our results suggested that it is possible to utilize BC₆NAML as one of the encouraging host materials for sodium-ion batteries (SIBs). Consequently, this investigation into the potential anodic application of BC₆NAML proves valuable for future experimental studies into sodium storage for SIBs.

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BC6NA 单层作为高性能钠离子电池的理想阳极材料。

选择合适的阳极材料（AM）一直被认为是推动高性能电池发展的关键第一步。在这项研究中，我们通过第一原理计算研究了 BC6NA 单层（简称 BC6NAML）作为 AM 的适用性。即使 Na 原子的浓度不同，BC6NAML 也始终表现出金属特性，因此是电池应用的理想选择。我们的研究结果表明，Na 粘附 BC6NAML 的理论存储容量为 406.36 mAhg-1，超过了石墨、TiO2、BC6NA 和许多其他二维材料。BC6NAML 还具有 0.39 eV 的扩散势垒和良好的 Na 离子扩散性。虽然 BC6NAML 的开路电压（OCV）较低，与其他 AMs（如 TiO2）的 OCV 相比也较低，但我们的研究结果表明，BC6NAML 有可能成为钠离子电池（SIBs）的理想宿主材料之一。因此，这次对 BC6NAML 潜在阳极应用的调查证明了它对未来钠离子电池储钠实验研究的价值。

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

Journal of molecular graphics & modelling 生物-计算机：跨学科应用

CiteScore

5.50

自引率

6.90%

发文量

216

审稿时长

35 days

期刊介绍： The Journal of Molecular Graphics and Modelling is devoted to the publication of papers on the uses of computers in theoretical investigations of molecular structure, function, interaction, and design. The scope of the journal includes all aspects of molecular modeling and computational chemistry, including, for instance, the study of molecular shape and properties, molecular simulations, protein and polymer engineering, drug design, materials design, structure-activity and structure-property relationships, database mining, and compound library design. As a primary research journal, JMGM seeks to bring new knowledge to the attention of our readers. As such, submissions to the journal need to not only report results, but must draw conclusions and explore implications of the work presented. Authors are strongly encouraged to bear this in mind when preparing manuscripts. Routine applications of standard modelling approaches, providing only very limited new scientific insight, will not meet our criteria for publication. Reproducibility of reported calculations is an important issue. Wherever possible, we urge authors to enhance their papers with Supplementary Data, for example, in QSAR studies machine-readable versions of molecular datasets or in the development of new force-field parameters versions of the topology and force field parameter files. Routine applications of existing methods that do not lead to genuinely new insight will not be considered.