Comparative Analysis of LiMPO4 (M = Fe, Co, Cr, Mn, V) as Cathode Materials for Lithium-Ion Battery Applications-A First-Principle-Based Theoretical Approach

The rapidly increasing demand for energy storage has been consistently driving the exploration of different materials for Li-ion batteries, where the olivine lithium-metal phosphates (LiMPO4) are considered one of the most potential candidates for cathode-electrode design. In this context, the work presents an extensive comparative theoretical study of the electrochemical and electrical properties of iron (Fe)-, cobalt (Co)-, manganese (Mn)-, chromium (Cr)-, and vanadium (V)-based LiMPO4 materials for cathode design in lithium (Li)-ion battery applications, using the density-functional-theory (DFT)-based first-principle-calculation approach. The work emphasized different material and performance aspects of the cathode design, including the cohesive energy of the material, Li-intercalation energy in olivine structure, and intrinsic diffusion coefficient across the Li channel, as well as equilibrium potential and open-circuit potential at different charge-states of Li-ion batteries. The results indicate the specification of the metal atom significantly influences the Li diffusion across the olivine structure and the overall energetics of different LiMPO4. In this context, a clear correlation between the structural and electrochemical properties has been demonstrated in different LiMPO4. The key findings offer significant theoretical and design-level insight for estimating the performance of studied LiMPO4-based Li-ion batteries while interfacing with different application areas.

Automated summary

The study compares the properties of different metal-based LiMPO4 materials using density-functional theory calculations and explores their correlation with structural and electrochemical properties. The results show that the specification of the metal atom significantly affects the energy characteristics and lithium diffusion in LiMPO4. These findings provide important theoretical insights for the design and evaluation of LiMPO4-based Li-ion batteries.