Usability Identification Framework and High-Throughput Screening of Two-Dimensional Materials in Lithium Ion Batteries.

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.