Ab-initio insight into electrochemical characteristic of Zr2N monolayer as sodium ion battery by O and Se functional group strategy

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2025-04-24 DOI:10.1016/j.molliq.2025.127659

Jiangtao Yin, Lingxia Li, Wenbo Zhang, Shengli Gong, Junqiang Ren, Maocheng Liu, Xuefeng Lu

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引用次数: 0

Abstract

As a novel type of two-dimensional electrode material, MXene with versatile surface functional groups can provide additional active sites, exhibiting high pseudo capacitance and large specific capacity. This article uses first principles to investigate the electrochemical properties of oxygen and halogen elements modified Zr₂N as anode materials for sodium ion batteries. The results indicate that O and Se functionalized Zr₂N material is more suitable as an anode material for sodium ion batteries compared to other functionalized materials. Zr₂NT₂ (Zr₂NO₂ and Zr₂NSe₂) have low diffusion barriers to facilitate the diffusion of sodium ions, with a theoretical capacity of 293.29 mAh/g and 151.29 mAh/g, respectively. The open circuit voltage is in the range of 0–1 V, which can prevent the formation of lithium dendrites and ensure the safe operation of the battery. These characteristics are attributed to the redistribution of surface charges for functionalized Zr₂N, which results in uniform interaction forces between adsorbed atoms and the matrix, thereby improving the adsorption stability of sodium ions. In summary, this study reveals the energy storage performance mechanism of O and Se functionalized MXene electrode materials at the microscale, laying a solid foundation for subsequent experimental preparation.

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基于O和Se官能团策略的Zr2N单层钠离子电池电化学特性Ab-initio研究

作为一种新型的二维电极材料，MXene具有多用途的表面官能团，可以提供额外的活性位点，具有高赝电容和大比容量的特点。本文利用第一性原理研究了氧卤素修饰Zr2N作为钠离子电池负极材料的电化学性能。结果表明，与其他功能化材料相比，O和Se功能化Zr2N材料更适合作为钠离子电池的负极材料。Zr2NT2 （Zr2NO2和Zr2NSe2）具有较低的扩散势垒，有利于钠离子的扩散，理论容量分别为293.29 mAh/g和151.29 mAh/g。开路电压在0-1 V范围内，可以防止锂枝晶的形成，保证电池的安全运行。这些特性归因于功能化Zr2N表面电荷的重新分配，导致吸附原子与基体之间的相互作用力均匀，从而提高了钠离子的吸附稳定性。综上所述，本研究揭示了O和Se功能化MXene电极材料在微观尺度上的储能性能机理，为后续的实验制备奠定了坚实的基础。

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 Liquids 化学-物理：原子、分子和化学物理

CiteScore

10.30

自引率

16.70%

发文量

2597

审稿时长

78 days

期刊介绍： The journal includes papers in the following areas: – Simple organic liquids and mixtures – Ionic liquids – Surfactant solutions (including micelles and vesicles) and liquid interfaces – Colloidal solutions and nanoparticles – Thermotropic and lyotropic liquid crystals – Ferrofluids – Water, aqueous solutions and other hydrogen-bonded liquids – Lubricants, polymer solutions and melts – Molten metals and salts – Phase transitions and critical phenomena in liquids and confined fluids – Self assembly in complex liquids.– Biomolecules in solution The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include: – Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.) – Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.) – Light scattering (Rayleigh, Brillouin, PCS, etc.) – Dielectric relaxation – X-ray and neutron scattering and diffraction. Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.