Theoretical design of Zr2B as a universal electrode for multivalent (Li, Na, K, Mg, Ca) ion batteries

IF 2.9 3区物理与天体物理 Q3 NANOSCIENCE & NANOTECHNOLOGY

Physica E-low-dimensional Systems & Nanostructures Pub Date : 2025-09-16 DOI:10.1016/j.physe.2025.116375

Ming-Liang Qin , Cheng-Wei Lv , Yu-Pu He, Shao-Yi Wu, Qin-Sheng Zhu

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引用次数: 0

Abstract

Rechargeable metal-ion batteries demand advanced anode materials that simultaneously offer high storage capacity, rapid ion transport, and structural robustness. This study conducts first-principles computation using density functional theory (DFT) to systematically estimate the promising of a two-dimensional (2D) Zr₂B monolayer as an anode material for Li, Na, K, Mg and Ca-ion batteries (LIBs, NIBs, KIBs, MIBs and CIBs). The results indicate that Zr₂B exhibits outstanding mechanical integrity, thermal and kinetic stability, and metallic conductivity favorable for efficient electron transport. Remarkably, the migration barriers of alkali metal ions (Li, Na, and K) on the Zr₂B surface are exceptionally low. Particularly, Na presents a barrier of only 6 meV, remarkably smaller than the reported values for most MXenes. In addition, the open-circuit voltages (OCV) values for Li, Na, and K remain well-aligned with the ideal voltage window (0.1–1.0 V), enabling high energy density and mitigating dendrite risks. The results suggest that Zr₂B is a strong contender for use in advanced MXene-based anodes and provide valuable implications for future electrode development.

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Zr2B作为多价（Li, Na， K, Mg, Ca）离子电池通用电极的理论设计

可充电金属离子电池需要先进的负极材料，同时提供高存储容量、快速离子传输和结构坚固性。本研究利用密度泛函理论（DFT）进行第一性原理计算，系统地估计了二维（2D） Zr2B单层作为Li， Na， K， Mg和ca离子电池（LIBs, NIBs, KIBs， MIBs和CIBs）阳极材料的前景。结果表明，Zr2B具有优异的机械完整性、热稳定性和动力学稳定性，以及有利于电子高效传递的金属导电性。值得注意的是，碱金属离子（Li， Na和K）在Zr2B表面的迁移障碍非常低。特别是，Na的势垒仅为6 meV，明显小于大多数MXenes的报道值。此外，Li、Na和K的开路电压（OCV）值与理想电压窗（0.1-1.0 V）保持良好对齐，从而实现高能量密度并减轻枝晶风险。结果表明，Zr2B是先进的mxene基阳极的有力竞争者，并为未来电极的发展提供了有价值的启示。

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

Physica E-low-dimensional Systems & Nanostructures 物理-纳米科技

CiteScore

7.30

自引率

6.10%

发文量

356

审稿时长

65 days

期刊介绍： Physica E: Low-dimensional systems and nanostructures contains papers and invited review articles on the fundamental and applied aspects of physics in low-dimensional electron systems, in semiconductor heterostructures, oxide interfaces, quantum wells and superlattices, quantum wires and dots, novel quantum states of matter such as topological insulators, and Weyl semimetals. Both theoretical and experimental contributions are invited. Topics suitable for publication in this journal include spin related phenomena, optical and transport properties, many-body effects, integer and fractional quantum Hall effects, quantum spin Hall effect, single electron effects and devices, Majorana fermions, and other novel phenomena. Keywords: • topological insulators/superconductors, majorana fermions, Wyel semimetals; • quantum and neuromorphic computing/quantum information physics and devices based on low dimensional systems; • layered superconductivity, low dimensional systems with superconducting proximity effect; • 2D materials such as transition metal dichalcogenides; • oxide heterostructures including ZnO, SrTiO3 etc; • carbon nanostructures (graphene, carbon nanotubes, diamond NV center, etc.) • quantum wells and superlattices; • quantum Hall effect, quantum spin Hall effect, quantum anomalous Hall effect; • optical- and phonons-related phenomena; • magnetic-semiconductor structures; • charge/spin-, magnon-, skyrmion-, Cooper pair- and majorana fermion- transport and tunneling; • ultra-fast nonlinear optical phenomena; • novel devices and applications (such as high performance sensor, solar cell, etc); • novel growth and fabrication techniques for nanostructures