揭示锂/钠离子电池硬碳阳极曲率结构的影响

IF 13 2区 材料科学 Q1 CHEMISTRY, MULTIDISCIPLINARY Small Pub Date : 2024-11-18 DOI:10.1002/smll.202409120
Xin Feng, Feng Wu, Yanke Fu, Ying Li, Yuteng Gong, Xiaoyue Ma, Ping Zhang, Chuan Wu, Ying Bai
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引用次数: 0

摘要

掺杂杂原子是增强硬碳(HC)储存 Li+/Na+ 离子的最常用手段。对杂原子掺杂硬质碳的存储机制的解释是增加活性位点或拓宽层间距,而忽略了其诱导的局部弯曲结构的影响。同时,对局部弯曲结构的存储机制也缺乏深入研究。本文通过引入不同的杂原子,分别设计了局部弯曲构型和非晶态结构,并探讨了两种结构对 Li+/Na+ 离子储存的机理。密度泛函理论(DFT)计算表明,在 27.72 m-1 的适当曲率下,Li+/Na+离子的吸附能最佳。作为酯类电解质中锂/钠离子电池的阳极,优化的碳氢化合物分别表现出令人满意的比容量和高倍率能力。此外,具有合适曲率微观结构的碳氢化合物在 1.0 V 以下的充电容量分别达到了总充电容量的 84.8% 和 90.1%,证实了曲率缺陷能更好地控制脱锂/解脱过程,并提供更高的能量密度。这项研究启发了人们对 Li+/Na+ 离子存储机制的新认识,并为更好地设计具有优异性能的杂原子掺杂碳阳极提供了指导。
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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Revealing the Effect of Curvature Structure in Hard Carbon Anodes for Lithium/Sodium Ion Batteries.

Heteroatom doping is the most common means to enhance the Li+/Na+ ions storage of hard carbon (HC). The explanation of the storage mechanism of heteroatom-doped HC is to increase the active site or widen the layer spacing while ignoring the effect of local bending structure induced by it. Meanwhile, the storage mechanism by the localized bending structure also lacks in-depth study. Herein, a locally curved configuration and an amorphous structure are designed by introducing different heteroatoms, respectively, and the mechanism of the two types of structures on the Li+/Na+ ions storage is explored. The density functional theory (DFT) calculation shows that the adsorption energy of Li+/Na+ ions is optimal at the appropriate curvature of 27.72 m-1. Serving as anode for lithium/sodium ion batteries in ester electrolytes, the optimized HCs demonstrate satisfied specific capacity and high-rate capability, respectively. Furthermore, the charging capacity below 1.0 V of HC with suitable curvature microstructure reaches 84.8% and 90.1% of the total charge capacity, confirming that the curvature defects can better control the delithiation/desodiation process, and provide a higher energy density. This study enlightens new insights into the storage mechanisms of Li+/Na+ ions and provides guidance for better design of heteroatom-doped carbon anodes with superior performance.

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来源期刊
Small
Small 工程技术-材料科学:综合
CiteScore
17.70
自引率
3.80%
发文量
1830
审稿时长
2.1 months
期刊介绍: Small serves as an exceptional platform for both experimental and theoretical studies in fundamental and applied interdisciplinary research at the nano- and microscale. The journal offers a compelling mix of peer-reviewed Research Articles, Reviews, Perspectives, and Comments. With a remarkable 2022 Journal Impact Factor of 13.3 (Journal Citation Reports from Clarivate Analytics, 2023), Small remains among the top multidisciplinary journals, covering a wide range of topics at the interface of materials science, chemistry, physics, engineering, medicine, and biology. Small's readership includes biochemists, biologists, biomedical scientists, chemists, engineers, information technologists, materials scientists, physicists, and theoreticians alike.
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