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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

Corresponding Author:[email protected]

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Hatef Yousefi Mashhour
Materials and Energy Research Center, Tehran, Iran
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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.