NDLI: First-principle investigation on stability of Co-doped spinel λ-Mn$_{4−x }$Co$_{x}$O$

Content Provider	Springer Nature Link
Author	Huang, Ke long Chen, Chun an Liu, Su qin Luo, Qiong Liu, Zhi guo
Copyright Year	2007
Abstract	The mechanism of stability of Co-doped spinel λ-MnO$_{2}$ that is referred to as spinel Li$_{x}$Mn$_{2}$O$_{4}$ (x=0) was studied by using the first-principle calculation method. The total energy and formation enthalpy can be decreased remarkably due to the Co substation, resulting in a more stable structure of λ-Mn$_{x}$Cr$_{2−x }$O$_{4}$. The bond order and DOS analysis were given in detail to explain the nature of stability improvement. The calculated results show that as the content of Co dopant increases, the bond order of Mn—O becomes larger and the peak of density of states around Fermi level shifts toward lower energy. The charge density distribution illustrates that the Mn—O bonding is ionic and partially covalent, and the covalent Mn—O bonding becomes stronger with the increase of Co dopant content. The results confirm that the Co-doping will enhance the stability of λ-MnO$_{2}$ and hence improve the electrochemistry performance of Li$_{x}$Mn$_{2}$O$_{4}$.
Starting Page	186
Ending Page	190
Page Count	5
File Format	PDF
ISSN	10059784
Journal	Journal of Central South University of Technology
Volume Number	14
Issue Number	2
e-ISSN	19930666
Language	English
Publisher	Central South University of Technology
Publisher Date	2007-01-01
Publisher Place	Changsha
Access Restriction	Subscribed
Subject Keyword	first-principles stability electrochemical performance Co-doped λ-MnO$_{2}$ Engineering Metallic Materials
Content Type	Text
Resource Type	Article
Subject	Mechanics of Materials Materials Science Mechanical Engineering

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