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- 저자 : Yong-Heng Si (검색결과 1 건)
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Chen Hou,Xiang Xiao,Yi-Ran Xing,Le-Le Yu,Yong-Heng Si,Han Lu,Yu-Juan Zhao 대한금속·재료학회 2022 ELECTRONIC MATERIALS LETTERS Vol.18 No.1
Although low solid solubility and activity of LiFeO2in xLi2MnO3·(1–x)LiFeO2 limit its practical application, it still has thepotential to become a new-generation cathode material without cobalt or nickel for Li-ion batteries. In order to understand theeffects of the local structures of different LiMO2(M = Co, Ni, Fe) layered materials on their solid solubility in Li2MnO3,partialdensities of states are calculated to determine the Jahn–Teller distortion in the layered cathode material, and the first-principlescalculation method based on density functional theory is used to optimize and compare the local structures of LiCoO2,LiNiO2,LiFeO2,LiMnO2,and Li2MnO3. The degrees of distortion of the transition metal–oxygen (M–O) and lithium–oxygen (Li–O)octahedra in the crystal structure of the material are evaluated. It is clear that the solid solubility of layered materials is relatedto the bond lengths and degrees of distortion of the M–O and Li–O octahedra. Among them, the similar bond length of LiNiO2and Li2MnO3and the high distortion of NiO6enhance the solid solubility of LiNiO2in Li2MnO3. Owing to the absence ofJahn–Teller distortion in LiFeO2and LiCoO2,the FeO6and CoO6octahedra are slightly distorted, thereby decreasing thesolid solubility of LiMO2(M = Fe, Co) in Li2MnO3. Understanding the relation between intra-octahedral distortion and solidsolubility provides simple and efficient evidence for comparing the solid solubilities of different LiMO2layered materials inthe Li2MnO3of Li-rich cathode materials. This study can be used as a reference for component design in Li-rich materials.
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