Stabilizing a Nickel-Rich (LiNi0.89Co0.055Mn0.055O2) Cathode Material by Doping Zirconium or Molybdenum: A First-Principles Study

A cathode material containing Ni content over 80% suffers from a poor cycling performance, despite its promising performance in a lithium ion battery. By utilizing the first-principles calculation, we show that the stability and electrochemical performance of the NCM-89 material, LiNi0.89Co0.055Mn0.055O2, can be enhanced by doping with zirconium (+4) or molybdenum (+6). The present doping increases Ni2+s in the NCM-89 material and stabilizes the layer of transition metal by strengthening the Zr–O and Mo–O bonds. The doping also suppresses the phase transition from a layered-oxide to a spinel structure by restraining the migration of Ni2+ and thereby mitigating the release of an oxygen gas.