Insights into Na ion adsorption and diffusion in biphenylene as an anode material for sodium-ion batteries: A first-principles study

IF 3.7 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Today Communications Pub Date : 2024-09-10 DOI:10.1016/j.mtcomm.2024.110394

Yongyi Xu, Yingying Fu, Xiaxia Gong, Jing Xu, Wei Liu

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Abstract

Anode materials are essential for the advancement of sodium-ion batteries (NIBs). This study comprehensively evaluates the biphenylene network (BP) as a promising anode material using first-principles calculations. Density functional theory (DFT) results reveal that sodium (Na) ions stably adsorb on BP surfaces, with adsorption energies ranging from −1.29 eV to −2.92 eV, due to effective charge transfer and hybridization between Na () and carbon () orbitals. The diffusion barriers for Na ion migration are 0.31 eV for the monolayer and 0.76 eV for the bilayer, with optimal paths involving the C8-ring and passing through C6- or C4-rings. Notably, edge sites were found to provide strong Na adsorption on monolayer BP nanoribbon, with low diffusion barriers (0.36 eV), revealing the critical role of edge configurations in enhancing the BP performance as an anode material. The theoretical capacity of Na on the BP monolayer is 908.52 mAh·g⁻¹, surpassing many other two-dimensional materials, and the average open circuit voltage (OCV) is 0.64 V. Overall, BP offers high Na storage capacity, low diffusion barriers, and suitable OCV, positioning it as a strong candidate for high-performance NIB anodes.

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钠离子在作为钠离子电池负极材料的联苯中的吸附和扩散透视：第一原理研究

负极材料对于钠离子电池（NIB）的发展至关重要。本研究利用第一性原理计算全面评估了联苯网络（BP）作为一种有前途的负极材料。密度泛函理论（DFT）结果表明，由于钠（）和碳（）轨道之间有效的电荷转移和杂化，钠（Na）离子能稳定地吸附在 BP 表面，吸附能在 -1.29 eV 至 -2.92 eV 之间。Na 离子迁移的扩散障碍在单层中为 0.31 eV，在双层中为 0.76 eV，最佳路径涉及 C8 环，并通过 C6 环或 C4 环。值得注意的是，研究发现边缘位点在单层 BP 纳米带上对 Na 的吸附力很强，扩散阻力很低（0.36 eV），这揭示了边缘构型在提高 BP 作为阳极材料的性能方面所起的关键作用。BP 单层上 Na 的理论容量为 908.52 mAh-g-¹，超过了许多其他二维材料，平均开路电压（OCV）为 0.64 V。总体而言，BP 具有高 Na 储存能力、低扩散障碍和合适的开路电压，是高性能 NIB 阳极的有力候选材料。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Materials Today Communications Materials Science-General Materials Science

CiteScore

5.20

自引率

5.30%

发文量

1783

审稿时长

51 days

期刊介绍： Materials Today Communications is a primary research journal covering all areas of materials science. The journal offers the materials community an innovative, efficient and flexible route for the publication of original research which has not found the right home on first submission.