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首页> 外文会议>Charging amp; infrastructure symposium 2018 >Application of 2D Materials as Anode Electrodes for Advanced Na or Li Ion-Batteries
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Application of 2D Materials as Anode Electrodes for Advanced Na or Li Ion-Batteries

机译：二维材料作为高级Na或Li离子电池阳极电极的应用

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Rechargeable metal-ion batteries now-a-days play a pivotal role in modern transport, communication and electronic industries. A common commercial anode electrode material, graphite is highly stable, nonetheless, it not only suffers from a moderate charge capacity of 372 mAh/g, but also the ions diffusion are not fast enough and therefore the need of replacement with another anode material is inventible in order to satisfy the quickly growing market. During the last decade, various bulk materials like silicon have been probed as anode electrodes to improve the performance of metal-ion batteries, however the practical successes have not been considerable due to several technical issues such as degradation. Since two dimensional (2D) materials and their heterostructures exhibit good stability, extensive adsorption energy, fast ion diffusions and high storage capacity due to their great surface to volume ratio, they have progressively attracted attentions for the application as electrodes in high performance rechargeable batteries. In this work, we employ first-principles density functional theory calculations to investigate the interaction of Na or Li atoms with single-layer and free-standing 2D films such as borophene, graphyne, silicene, germane, stanene and vanadium dichalcogenides. In our modelling, first the strongest binding sites were predicted and next we gradually increased the adatoms concentration until the maximum capacity was reached. Bader charge analysis was employed to evaluate the charge transfer between the adatoms and the borophene films. Nudged elastic band method was also utilized to probe the ions diffusions. We calculated the average atom adsorption energies and open-circuit voltage profiles as a function of adatoms concentrations. Our study provides useful viewpoint with respect to the future application of 2D nanomembranes for the design of high capacity and light weight advanced rechargeable ion batteries.
机译：如今，可充电金属离子电池在现代交通，通信和电子行业中起着举足轻重的作用。普通的商用阳极电极材料石墨非常稳定，但它不仅承受372 mAh / g的中等充电容量，而且离子扩散还不够快，因此可以提出需要用另一种阳极材料替代的问题为了满足快速增长的市场。在过去的十年中，已探究了各种块状材料（如硅）作为阳极电极以提高金属离子电池的性能的方法，但是由于诸如降级等若干技术问题，实际的成功并不大。由于二维（2D）材料及其异质结构具有良好的稳定性，广泛的吸附能，快速的离子扩散和较高的表面积体积比，因此具有很高的存储容量，因此它们逐渐成为高性能可再充电电池中的电极应用的关注点。在这项工作中，我们采用第一性原理密度泛函理论计算来研究Na或Li原子与单层和独立式2D膜（如硼烷，石墨烯，硅烯，锗烷，锡​​烯和二硫化钒）的相互作用。在我们的模型中，首先预测最强的结合位点，然后逐渐增加吸附原子的浓度，直到达到最大容量。较差的电荷分析用于评估吸附原子和硼烷薄膜之间的电荷转移。还使用微调弹性带方法探测离子的扩散。我们计算了平均原子吸附能和开路电压曲线与原子浓度的关系。我们的研究为2D纳米膜在未来设计高容量和轻质高级可充电离子电池方面的应用提供了有用的观点。

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