Layered Li–Co–B as a Low-Potential Anode for Lithium-Ion Batteries

An anode material is one of the key factors affecting the capacity, cycle, and rate (fast charge) performance of lithium-ion batteries. Using the adaptive genetic algorithm, we found a new ground-state Li₂CoB and two metastable states LiCoB and LiCo₂B₂ in the Li-Co-B system. The Li₂CoB phase is a lithium-rich layered structure, and it has an equivalent lithium-ion migration barrier (0.32 eV) in addition to the lower voltage platform (0.05 V) than graphite, which is the most important commercial anode material at present. Moreover, we analyzed the mechanism of delithiation for Li₂CoB and found that it maintained metallicity in the process of delithiation, indicating its good conductivity as an electrode material. Therefore, it is an excellent potential anode material for lithium-ion batteries. Our work provides a promising theoretical basis for the experimental synthesis of Li-Co-B and similar new materials.