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

Usingthe adaptive genetic algorithm, we found a new ground-stateLi(2)CoB and two metastable states LiCoB and LiCo2B2 in the Li-Co-B system. The Li2CoB phase is a layered structure, and it has an equivalent lithium-ionmigration barrier (0.32 eV) in addition to the lower voltage platform(0.05 V) than graphite, illustrating its excellent potential anodematerial for LIBs. Our work provides a promising theoretical basisfor experimental synthesis of Li-Co-B and similar newmaterials. Ananode 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-stateLi(2)CoB 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 equivalentlithium-ion migration barrier (0.32 eV) in addition to the lower voltageplatform (0.05 V) than graphite, which is the most important commercialanode material at present. Moreover, we analyzed the mechanism ofdelithiation for Li2CoB and found that it maintained metallicityin the process of delithiation, indicating its good conductivity asan electrode material. Therefore, it is an excellent potential anodematerial for lithium-ion batteries. Our work provides a promisingtheoretical basis for the experimental synthesis of Li-Co-Band similar new materials.

Automated summary

Using the adaptive genetic algorithm, a new ground-state Li(2)CoB and two metastable states LiCoB and LiCo2B2 were found in the Li-Co-B system. The Li2CoB phase is a layered structure, and it has a lower voltage platform (0.05 V) and equivalent lithium-ion migration barrier (0.32 eV) compared to graphite, indicating its excellent potential as an 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.