In an article recently published in the open-access journal纳米材料亚博网站下载, researchers discussed the performance characteristics of multilayer graphene nanosheets anode for application in boron-ion batteries based on a first-principles study.
学习:硼离子电池多层石墨烯纳米片阳极性能的第一原理研究。Image Credit: Blackboard/Shutterstock.com
Background
Lithium-ion battery (LIB) technology has advanced dramatically during the last two decades. LIBs have proven their exceptional performance in terms of operating voltage, life cycle, energy density, and self-discharge rate, as well as low volume. Despite LIBs' enticing applicability, constraints such as poor performance at low temperatures, short lifetimes, and, most importantly, the rapid depletion of lithium ore supplies may be a setback for the technology. Many studies have been performed on alternate elements for ion battery technology based on this concept.
由于它们的无毒，低成本和几乎无休止的钠矿物供应，预测钠离子电池（SIB）替代Libs。然而，SIBs具有较差的能量密度和储存能力，以及泄漏速度和充电率。由于发现纳米材料和纳米技术产生了出色的电极，因此近几十亚博网站下载年来的离子电池的发展已经进展。
Due to its high surface area and promising electrical characteristics, graphene has been widely researched as an anodic material. One-dimensional nanotubes and zero-dimensional fullerenes, in particular, have been used as anodic materials in LIBs and have shown improved electrochemical performance.
然而，与3D石墨相比，这些基于碳的材料仅具有短期性能优势。亚博网站下载众所周知，纳米材料的形态和结构对其性能产生了重大影响。亚博网站下载结果，预测石墨烯纳米片促进电化学活性。尽管有这些努力，但对于增强型阳极硼离子电池（围兜）的高质量石墨烯纳米片层内硼嵌入中少量出版物。
About the Study
In this study, the authors used first-principles computations to study the performance of B3+on mono-layer (MG), bi-layer (BG), tri-layer (TG), and tetra-layer (TTG) graphene sheets. Using first-principles calculations within the framework of density functional theory (DFT), the high-energy-density anodic component for boron-ion batteries was investigated as an alternative to sodium-ion and lithium-ion batteries. On MG, BF, TG, and TTG graphene sheet electrodes, the electrochemical performance of the boron ion(s) was examined.
该团队通过向TTG石墨碳B提高层来获得最有利和更深入的范围联系人3+@ttg_asym和b.3+@ttg_sym。提出了石墨烯纳米电池的阳极性能的理论研究。检查单层到四层石墨烯片的电化学性能。
研究人员铺设了成功设计高效储能材料的道路。亚博网站下载DFT在高斯09包中实现，用于完成所有结构优化和电子属性计算。来自广义梯度近似（GGA）功能的Perdew-Burke-Ernzerhof（PBE）功能用于解释交换相关能量，因为它提供了足够的精度，快速计算和6-311克（D，P）的基础雇用了。
（A，B）单层石墨烯片（Mg），（C，D）双层石墨烯片（BG），（E，F）三层石墨烯片（Tg）的优化结构，（G，H）Tetralayer石墨烯片（Ttg）。（B，D，F，H）石墨烯片的侧视取向。图像信用：umar，M等人。，纳米材料亚博网站下载
使用Grimme的D3方法，还研究了分散校正的功能对层几何形状的影响。
此外，检查了层数和硼离子对电池电压的影响。使用高斯和软件创建状态的密度（DOS）绘图。
Observations
The results showed that adsorption of B3+引起了石墨烯片的同性恋和Lumo前沿轨道的显着稳定性，能量从-5.085 eV移动到-2.242eV中B3+@mg和-20.08ev到2b中的-19.84 ev3+@ttg。电池电压显着增加，B3+/[电子邮件受保护]具有16.5 V的最大电池电压。
According to the decreased density gradient iso-surface analysis, the most beneficial interactions for the graphene layers were van der Waals, wherein the B3+@ttg asm和b3+@Ttg sym配置显示了最有利的交互。
使用单层获得电化学电池电压（b3+/[电子邮件受保护]) and multilayer (B3+/[电子邮件受保护]，B.3+/[电子邮件受保护]和B.3+/[电子邮件受保护]）石墨烯片也大大改善，B3+/[电子邮件受保护]表现出13.7 V的最低电压。另一方面，在B中发现了最大电压为16.5V3+/[电子邮件受保护]结果还表明，当石墨烯层的数量增加时，还增强了硼离子电池的阳极电极的电化学性能。
Conclusions
总之，本研究结果表明，石墨烯纳米片的层数或厚度是用于调谐硼离子电池中的阳极性能的有用参数。作者强调，这可以指出通过递增石墨烯层的数量来改善石墨烯阳极的性能的新方法。
理论研究证明了石墨烯基阳极电极在硼离子电池中的适用性，用于大规模应用作为潜在的能量存储替代钠和锂基离子电池，这可以有利于离子材料的设计电池。
该团队还观察到，增加石墨烯层的数量可能是改善石墨烯阳极性能的创新方法。
来源
umar，M.，Nnadiekwe，C.C.，Haroon，M.等。硼离子电池多层石墨烯纳米片阳极性能的第一原理研究。纳米材料亚博网站下载12（8）1280（2022）。
https://www.mdpi.com/2079-4991/12/8/1280
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