Theoretical prediction of B5C8 monolayer as a high-performance anode material for lithium-ion batteries.

The demand for high-performance energy storage systems has stimulated intensive research on high-performance electrode materials for lithium-ion batteries (LIBs). Two-dimensional (2D) materials have emerged as promising candidates for anode materials due to their unique structural and physicochemical properties. Based on first-principles calculations, we propose a 2D material, B₅C₈ monolayer, as an excellent anode material for LIBs. B₅C₈ monolayer exhibits inherent metallicity and outstanding dynamic, mechanical, and thermal stability. Furthermore, B₅C₈ monolayer shows not only remarkably high storage capacity (2856 mA h g⁻¹) but also low barrier energy (0.25 eV) and small volume change (2.1%). More importantly, B₅C₈ possesses strong wettability toward commonly used electrolytes in LIBs, namely, solvent molecules and metal salts, indicating prime compatibility. Based on the above distinguished findings, we hope B₅C₈ monolayer can act as a well-balanced performance anode material for LIBs. [ABSTRACT FROM AUTHOR]