Two-dimensional materials (2D materials) show great advantages in high-performance lithium ion battery materials due to the inherent ion channels and rich ion sites. Unfortunately, rare 2D materials own all desired attributes to meet complex scenarios. Further enriching the 2D materials database for lithium ion battery use is of high interest. In this work, we extend the list of candidates for lithium ion batteries based on a 2D material identification theory. More importantly, a usability identification framework leveraging the competitive mechanism between the adsorbability and reversibility of ions on a 2D material is proposed to assist the deeper screening of practicable 2D materials. As a result, 215 2D materials including 158 anodes, 21 cathodes, and 36 solid electrolytes are predicted to be practicable for lithium ion battery use. The comparison between the identified 2D materials with the known ones verifies the reliability of our strategy. This work significantly enriches the choices of 2D materials to satisfy the various battery demands and provides a general methodology to assess the usability of unexploited 2D materials for lithium ion batteries.

中文翻译：

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锂离子电池二维材料的可用性识别框架和高通量筛选

二维材料（2D材料）由于其固有的离子通道和丰富的离子位点，在高性能锂离子电池材料中显示出巨大的优势。不幸的是，稀有的 2D 材料拥有满足复杂场景所需的所有属性。进一步丰富锂离子电池使用的二维材料数据库具有很高的兴趣。在这项工作中，我们基于二维材料识别理论扩展了锂离子电池的候选名单。更重要的是，提出了利用离子在二维材料上的吸附性和可逆性之间的竞争机制的可用性识别框架，以帮助更深入地筛选可行的二维材料。因此，预计包括 158 个阳极、21 个阴极和 36 个固体电解质在内的 215 种二维材料可用于锂离子电池。已识别的 2D 材料与已知材料之间的比较验证了我们策略的可靠性。这项工作显着丰富了二维材料的选择，以满足各种电池需求，并提供了一种通用方法来评估未开发的锂离子电池二维材料的可用性。