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At present, the most common type of cathode materials, NCA[Li_(1-x)Ni_(0.80)Co_(0.15)Al_(0.05)O_(2), x = 0 to 1], have a very highconcentration of cobalt. Since cobalt is toxic and expensive, the existingdesign of cathode materials is neither cost-effective nor environmentallybenign. We have performed density functional theory (DFT) calculations toinvestigate electrochemical, electronic, and structural properties of fourtypes of NCA cathode materials with the simultaneous decrease in Co contentalong with the increase in Ni content. Our results show that even if the cobaltconcentration is significantly decreased from 16.70 % (NCA_I) to 4.20 %(NCA_IV), variation in intercalation potential and specific capacity is notsignificant. For example, in case of 50% Li concentration, the voltage drop isonly ~17% while the change in specific capacity is negligible. Moreover, wehave also explored the influence of sodium doping in the intercalation site onthe electrochemical, electronic, and structural properties. By considering twoextreme cases of NCAs (i.e., with highest and lowest Co content: NCA_I andNCA_IV respectively), we have demonstrated the importance of Na doping from thestructural and electronic point of view. Our results provide insight into thedesign of environmentally benign, low-cost cathode materials with reducedcobalt concentration.

Effect of Cobalt Content on the Electrochemical Properties and Structural Stability of NCA Type Cathode Materials