First-principles Study on the Oxidation Mechanism of Li1.125TM0.208Ni0.208Mn0.584O2(TM=Co or Fe)Layered Cathode Materials
Lithium-rich cathode materialwith Co is a new type of high-energy-density lithium-ion batteries,which has high capacity and good cycle performance.However,Co is a rare element,which is expensive and unfriendly to the environment.Fe is similar to Co in atomic radius and electron arrangement.Fe has low price and rich resources.Therefore,we designed Li1.125TM0.208Ni0.208Mn0.584O2(TM=Co or Fe)Li-rich layered cathode material.The effect of Fe on the oxidation process was studied by density function theory(DFT)calculations.The oxidation mechanism andstructural stability during charging were discussed.This study will provide a new perspective and concept for the design of high energy density Li-rich cathode materials.
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