Exploring a metal coated by M-graphene as an encouraging anode electrode material for sodium-ion batteries using DFT calculations

IF 3 4区材料科学 Q3 CHEMISTRY, PHYSICAL

Solid State Ionics Pub Date : 2025-01-01 DOI:10.1016/j.ssi.2024.116762

Shaymaa Abed Hussein , Abdulkhalaq Fawzy Hamood , Vicky Jain , Pawan Sharma , Abhishek Kumar , K. Phaninder Vinay , Uday Raheja , Yazen M. Alawaideh , Azath Mubarakali

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Abstract

In the pursuit of advancing sodium-ion batteries (SIBs) technology as high-potential alternatives for lithium-ion batteries (LIBs), we were investigated the potential of M-graphene as an encouraging anode material using DFT-D calculations. The density of states (DOS) plot and band structure reveal that M-graphene with a zero-band gap indicates its metallic nature which is beneficial for electrical conductivity in redox reactions. The migration of sodium ions on the M-graphene surface was explored along two plausible paths. The calculated diffusion energy barrier indicated a remarkably low value of 0.29 and 0.27 eV, suggesting efficient ion migration. This kinetic favorability is critical for high-rate battery applications. Cohesive energy calculations were illustrated the thermodynamic stability of the adsorbed structure in different sodium concentrations. Ab initio molecular dynamics (AIMD) calculations demonstrated the thermal stability of fully adsorbed structure at 300 K. Furthermore, M-graphene demonstrates an impressive theoretical capacity of 1395 mAh g⁻¹, which is significantly higher than traditional anode materials. The average open-circuit voltage (OCV) is determined to be 0.79 V which is in the SIBs potential range. We found that although the induction of a defect in the structure does not change the metallic properties, it affects the adsorption behavior of M-graphene. These findings underscore M-graphene's substantial capacity and low energy barrier for ion diffusion, marking it as a viable candidate for high-performance SIBs.

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利用DFT计算，探索一种m-石墨烯涂层的金属作为钠离子电池的阳极电极材料

在追求钠离子电池（sib）技术作为锂离子电池（lib）的高潜力替代品的过程中，我们使用DFT-D计算研究了m-石墨烯作为令人鼓舞的阳极材料的潜力。态密度（DOS）图和能带结构表明，带隙为零的m -石墨烯具有金属性质，有利于氧化还原反应中的导电性。钠离子在m -石墨烯表面的迁移沿着两种可能的路径进行了探索。计算得到的扩散能垒值较低，分别为0.29和0.27 eV，表明离子迁移效率较高。这种动力学有利性对于高倍率电池的应用至关重要。通过内聚能计算说明了不同钠浓度下吸附结构的热力学稳定性。从头算分子动力学（AIMD）计算证明了该结构在300 K时的热稳定性。此外，m -石墨烯的理论容量为1395 mAh g−1，显著高于传统阳极材料。平均开路电压（OCV）确定为0.79 V，在sib电位范围内。我们发现，虽然结构中缺陷的诱导不会改变金属性质，但它会影响m -石墨烯的吸附行为。这些发现强调了m -石墨烯的巨大容量和离子扩散的低能量势垒，标志着它是高性能sib的可行候选材料。

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

Solid State Ionics 物理-物理：凝聚态物理

CiteScore

6.10

自引率

3.10%

发文量

152

审稿时长

58 days

期刊介绍： This interdisciplinary journal is devoted to the physics, chemistry and materials science of diffusion, mass transport, and reactivity of solids. The major part of each issue is devoted to articles on: (i) physics and chemistry of defects in solids; (ii) reactions in and on solids, e.g. intercalation, corrosion, oxidation, sintering; (iii) ion transport measurements, mechanisms and theory; (iv) solid state electrochemistry; (v) ionically-electronically mixed conducting solids. Related technological applications are also included, provided their characteristics are interpreted in terms of the basic solid state properties. Review papers and relevant symposium proceedings are welcome.