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

Area of Science:

• Materials Science
• Electrochemistry
• Computational Materials Science

Background:

• Two-dimensional (2D) materials offer unique advantages for lithium ion batteries due to their ion channels and sites.
• Existing 2D materials often lack the necessary attributes for diverse and demanding applications.
• Expanding the database of suitable 2D materials is crucial for advancing battery technology.

Purpose of the Study:

• To identify novel 2D materials with potential for lithium ion battery applications.
• To develop a robust framework for assessing the practical usability of 2D materials.
• To enrich the selection of 2D materials for anodes, cathodes, and solid electrolytes.

Main Methods:

• Utilized a 2D material identification theory to screen potential candidates.
• Developed a usability identification framework based on ion adsorbability and reversibility.
• Predicted the suitability of 2D materials for specific battery components (anodes, cathodes, electrolytes).

Main Results:

• Identified 215 practicable 2D materials for lithium ion battery applications.
• Specifically, 158 anode materials, 21 cathode materials, and 36 solid electrolyte materials were predicted.
• Validated the reliability of the prediction strategy by comparing with known 2D materials.

Conclusions:

• The study significantly expands the range of available 2D materials for various lithium ion battery requirements.
• A generalizable methodology for assessing the usability of novel 2D materials in batteries has been established.
• This work provides a pathway for discovering and utilizing unexploited 2D materials for next-generation batteries.