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Stabilizing a Nickel-Rich (LiNi<sub>0.89</sub>Co<sub>0.055</sub>Mn<sub>0.055</sub>O<sub>2</sub>) Cathode Material by Doping Zirconium or Molybdenum: A First-Principles Study

Arindam Sannyal, Kisang Byun, Shabeer Ahmad Mian, Joonkyung Jang

2021The Journal of Physical Chemistry C42 citationsDOI

Abstract

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.

Topics & Concepts

Materials scienceMolybdenumDopingZirconiumTransition metalNickelCathodeElectrochemistrySpinelLithium (medication)Inorganic chemistryOxideMetallurgyElectrodePhysical chemistryChemistryBiochemistryEndocrinologyCatalysisOptoelectronicsMedicineAdvancements in Battery MaterialsSemiconductor materials and devicesAdvanced Battery Materials and Technologies
Stabilizing a Nickel-Rich (LiNi<sub>0.89</sub>Co<sub>0.055</sub>Mn<sub>0.055</sub>O<sub>2</sub>) Cathode Material by Doping Zirconium or Molybdenum: A First-Principles Study | Litcius