钴
电化学
阴极
插层(化学)
兴奋剂
材料科学
结构稳定性
化学工程
密度泛函理论
无机化学
电解质
介电谱
化学
电极
纳米技术
过渡金属
分析化学(期刊)
物理化学
计算化学
光电子学
结构工程
工程类
作者
Kamalika Ghatak,Sugato Basu,Tridip Das,Vidushi Sharma,Hemant Kumar,Dibakar Datta
摘要
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 high concentration of cobalt. Since cobalt is toxic and expensive, the existing design of cathode materials is neither cost-effective nor environmentally benign. We have performed density functional theory (DFT) calculations to investigate electrochemical, electronic, and structural properties of four types of NCA cathode materials with the simultaneous decrease in Co content along with the increase in Ni content. Our results show that even if the cobalt concentration is significantly decreased from 16.70 % (NCA_I) to 4.20 % (NCA_IV), variation in intercalation potential and specific capacity is not significant. For example, in case of 50% Li concentration, the voltage drop is only ~17% while the change in specific capacity is negligible. Moreover, we have also explored the influence of sodium doping in the intercalation site on the electrochemical, electronic, and structural properties. By considering two extreme cases of NCAs (i.e., with highest and lowest Co content: NCA_I and NCA_IV respectively), we have demonstrated the importance of Na doping from the structural and electronic point of view. Our results provide insight into the design of environmentally benign, low-cost cathode materials with reduced cobalt concentration.
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