Beryllium decorated B ₃ O ₃ nanosheet as efficient anode materials for lithium-ion batteries: DFT and AIMD study

Rechargeable batteries have garnered significant attention as sustainable alternatives to address the depletion of, and environmental concerns associated with traditional fossil fuels. Among these, lithium-ion batteries (LIBs) are considered the most promising and widely used. This study aims to investigate B 3 O 3 nanosheets and their beryllium (Be)- decorated derivatives as advanced anode materials for LIBs. The vacancy sites in B 3 O 3 were decorated with Be atoms positioned at the hole and terminal sites. A substantial reduction in the energy gap (up to 77%) was observed, indicating a significant enhancement in electrical conductivity. Lithiation processes involving both Li atoms and Li⁺ ions were performed on the B 3 O 3 nanosheets across all potential sites, leading to the identification of the most promising sites for application in B 3 O 3 –Be nanosheets. The electronic properties, adsorption energies, NPA charges, and cell voltages were calculated and thoroughly analyzed.