Functionalized two-dimensional iron boride compounds as novel electrode materials in Li-ion batteries.

MBenes, a class of two-dimensional metal borides, have emerged as a cutting-edge research frontier and a hotspot for electrode materials in ion batteries. This work presents a systematic investigation of the performance of two-dimensional iron boride (FeB) as an electrode material for lithium-ion batteries (LIBs), utilizing first-principles calculations. The results indicate that FeB exhibits remarkable structural stability and excellent conductivity, making it an extremely promising electrode material for LIBs. FeB has the capability to adsorb a monolayer of Li atoms, and exhibits a maximum theoretical capacity of 364 mA h g -1 , a high average open circuit voltage (OCV) of 1.08 V, and a low diffusion barrier energy of 0.24 eV. Through the investigation of electrochemical properties of functionalized FeB, it has been discovered that surface functionalization exerts a positive impact on lithium storage. Theoretical lithium storage capacities of FeBT (T = F, O and S) are 538 mA h g -1 , 555 mA h g -1 and 476 mA h g -1 , respectively. However, the introduction of F and O functional groups significantly reduces diffusion barriers to 0.081 eV and 0.036 eV, respectively, while the introduction of the S functional group markedly decreases the average OCV to approximately 0.25 V. These interesting findings suggest that FeB has great potential in the future development of LIBs.