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

Abstract

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.