loading page

An ab-initio evaluation of layered oxide cathode materials for Li-ion batteries: LiMO2 (M= Mn, Fe, Co, Ni and Ni1/3Co1/3Mn1/3)
  • Mohammad Mahdi Kalantarian,
  • Hatef Yousefi Mashhour,
  • Massoud Momeni
Mohammad Mahdi Kalantarian
Materials and Energy Research Center, Tehran, Iran
Author Profile
Hatef Yousefi Mashhour
Materials and Energy Research Center, Tehran, Iran
Author Profile
Massoud Momeni
Material science department, Sharif University of Technology, Tehran, Iran


Theoretical investigations of cathode materials LiCoO2, LiMnO2, LiNiO2, LiFeO2, and LiMn1/3Co1/3Ni1/3O2 are performed by density functional theory (DFT), using GGA(+U). Structural properties and stability are evaluated by considering the c axis of unit-cell as a naïve indicator. Calculated force on the transition metal atoms is used as a simple indicator for cycling stability (cycle-ability). Requirement of stability in conditions of relevant atoms is proposed here as a new approach for ab-initio evaluation of cycle-ability. Comparison among the oxide cathodes show the best structural properties, stability and conductivity belong to LiMn1/3Co1/3Ni1/3O2. In terms of energy density, cycle-ability and rate-capability, LiCoO2 is the best. In contrast, relatively, LiMnO2 is not an appropriate cathode. Calculated atomic forces show that LiFeO2 suffers from low cycle-ability. LiNiO2 may suffer from ion diffusion difficulty due to its low highness of the c axis. The conclusions justify reputation of the cathodes and their relevant experimental observations.