<br>利用机器学习增强锂空气电池 MXene 正极材料 OER/ORR 半反应中的电化学活性,Solid State Ionics

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利用机器学习增强锂空气电池 MXene 正极材料 OER/ORR 半反应中的电化学活性
Solid State Ionics ( IF 3.0 ) Pub Date : 2024-11-21 , DOI: 10.1016/j.ssi.2024.116742
Natalia V. Kireeva , Aslan Yu Tsivadze

金属空气电池被认为是最有前途的电化学储能解决方案中的新“领先”技术，因此受到越来越多的关注。本研究中考虑的锂空气电池的预计能量密度是当前商用锂离子电池的三倍多。在这项研究中，我们考虑了 MXenes 的特性，即具有高比表面积和众多活性反应中心的 2D 分层相、机械强度、多样化的功能特性以及它们生产的可扩展性，这对于实际实现不同结构的锂空气电池非常重要。界面处假晶性固有的复杂内容和结构相的形成，就像我们研究的对象一样，可以得出结论，有必要考虑在锂空气电池阴极界面处发生的过程与所使用的正极材料直接相关。机器学习方法参与了（i）预测电化学相图的 MXenes、Pourbaix 图的模型开发，该图限制了由合成定义的终止形成的特定成分的 MXene 的稳定性窗口，作为单和双 MXene 的 pH 和 USHE 的函数，以及（ii） MAX相的弹性特性，MXenes的前驱体，以评估MXene正极材料和Li2O2相的界面的可比性以及将目标 MXene 组合物与不同家族的固体电解质材料相结合用于全固态锂空气电池的前景。获得的模型表现出高预测性能，证明了使用它们来合理筛选具有所需功能特征的新相的可能性。

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Using machine learning towards enhancement of electrochemical activity in OER/ORR half-reactions of MXene cathode materials for Li-air batteries

Metal-air batteries are the target of the ever-growing interest as considering as the new “lead” technology among the most promising electrochemical energy storage solutions. The projected energy density of lithium-air batteries considered in this study exceeds current commercial lithium-ion batteries by more than three times. In this study, we consider the characteristics of MXenes, 2D layered phases with such attractive characteristics as a high specific surface area with the numerous active reaction centers, mechanical strength, the diverse functional characteristics and the perspectives of scalability of their production, which are of importance for the practical realization of Li-air batteries of different architecture. The formation of the phases of complex content and structure inherent to pseudomorphism at the interface, as it is actual for the objects of our study, allows one to conclude that it is necessary to consider the processes that occur at the interfaces of lithium-air battery cathodes in direct relation to the cathode material used. Machine learning methods were involved in model development for (i) MXenes predicting the electrochemical phase diagrams, Pourbaix diagrams, which circumscribe the stability window of MXenes of certain composition formed with synthesis-defined terminations as a function of pH and USHE for single and double MXenes and (ii) the elastic characteristics of MAX phases, precursors of MXenes, to assess the commensurability of the interface of MXene cathode materials and Li2O2 phase as well as the prospects of using target MXene compositions combined with the solid electrolyte materials of different families for employing in all-solid-state Li-air batteries. The obtained models demonstrate high predictive performance that argue on the possibility to use them for rational screening of new phases with desired functional characteristics.

更新日期：2024-11-21

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