Unraveling the doping mechanisms in lithium iron phosphate

As a result of the extensive research and application LiFePO4 (LFP) in past > 20 years, there is now relatively in-depth understanding its structural stability, phase transition mechanism electrochemical properties. However, difficulties faced by further improving performance LFP due to intrinsic low electronic ionic conductivity have not yet been effectively solved. In order unlock effect metal doping on physicochemical properties LFP, we establish models for all 3d, 4d 5d metals compare analyze their properties, band gaps, formation energies, elastic anisotropies lithiation/delithiation voltages using ab-initio computational screening. According our screening results, V-, Mn-, Ni-, Rh- Os-doped structures excellent can be used as high-performance cathode materials Li-ion batteries.