Abstract
State-of-the-art, Li-ion batteries used in electric vehicle applications rely on transition metal (TM) oxide chemistries such as LiNiaMnbCocO2 (NMC). Although progress has been steady, several major concerns exist with respect to future implementation of NMC cathodes. The most important material in NMC cathodes is cobalt. High demand, fluctuating prices, has attracted interest in the possibility of competitive, cobalt-free oxides. To gain understanding on the stability of low Co or Co-free cathode materials, we use density functional theory simulations to investigate the effect Co content in LiMn0.5-xNi0.5-xCo2x02 cathodes on Li/Ni anti-site mixing. The results will be presented and discussed in terms of structure-stability and Li/Ni exchange.
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