First-principle investigation on stability of Co-doped spinel λ-Mn4−xCoxO8

@article{Kelong2007FirstprincipleIO,
  title={First-principle investigation on stability of Co-doped spinel $\lambda$-Mn4−xCoxO8},
  author={Huang Ke-long and Chen Chun’an and Liu Su-qin and Luo Qiong and Liu Zhi-guo},
  journal={Journal of Central South University of Technology},
  year={2007},
  volume={14},
  pages={186-190}
}
The mechanism of stability of Co-doped spinel λ-MnO2 that is referred to as spinel LixMn2O4 (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-MnxCr2−xO4. 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… Expand
2 Citations
First-principle investigation on electronic structures and elastic properties of Al-doped MoSi2
The electronic structures and elastic properties of Al-doped MoSi2 were calculated using the plane wave pseudo-potential method based on the density functional theory, in which theExpand
Recent progress in theoretical and computational investigations of Li-ion battery materials and electrolytes.
TLDR
The working principles of Li-ion batteries, the cathodes, anodes, and electrolyte solutions that are the current state of the art, and future research directions for advanced Li-ION batteries based on computational materials and electrolytes design are reviewed. Expand

References

SHOWING 1-10 OF 20 REFERENCES
First-principles studies of cation-doped spinel LiMn2O4 for lithium ion batteries
The electronic structure of Cr-doped LiMn2O4 spinels was investigated from first principles. It was found that the structure of material is more favorable in total energy when the doping chromiumExpand
Electric states of spinel LixMn2O4 as a cathode of the rechargeable battery
Abstract We calculated the electric states of spinel LixMn2O4 using the discrete variational Xα cluster method. The magnitude of the distortion of the LixMn2O4 lattice due to the Jahn-Teller effectExpand
Structural, magnetic and lithium insertion properties of spinel-type Li2Mn3MO8 oxides (M = Mg, Co, Ni, Cu)
Single-phase compounds Li2Mn3MO8 (M = Mg, Co, Ni, Cu) have been synthesized and investigated as replacements of LiMn2O4 for lithium intercalation below 3 V. They all retain the spinel structure, withExpand
Electrochemical investigation of CrO2.65 doped LiMn2O4 as a cathode material for lithium-ion batteries
Abstract Quaternary spinels doped with chemically modified chromium oxide (mCrO 2.65 ) LiCr y Mn 2− y O 4 with y =0.02, 0.05 and 0.1 completely stabilize the spinel structure. Cyclic voltammograms ofExpand
Chemical bonding in lithium intercalation compound LixMn2O4 (x = 0,1,2)
Abstract The lithium intercalation effects on the electronic states and the chemical bonding of spinel Li x Mn 2 O 4 ( x =0, 1, 2) have been investigated by the DV-Xα molecular orbital method. It isExpand
Electrochemical Investigations of Cobalt-Doped LiMn 2 O 4 as Cathode Material for Lithium-Ion Batteries
A wide range (y = 0.05-0.33) of Co-doped LiCo y Mn 2-y O 4 spinels were synthesized and electrochemically characterized. These Co-doped spinels showed improved specific capacity and capacityExpand
Preparation and characterization of LiMn2-yCoyO4 spinels by low heating solid state coordination method.
TLDR
The results showed that all samples in different annealing temperature and time had the same spinel structure, and the crystal structure was more perfect at the upper temperature. Expand
Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides
A study of the average voltage to intercalate lithium in various metal oxides is presented. By combining the ab initio pseudopotential method with basic thermodynamics the average intercalationExpand
First-Principles Prediction of Vacancy Order-Disorder and Intercalation Battery Voltages in Li x CoO 2
We present a first-principles technique for predicting the ordered vacancy ground states, intercalation voltage profiles, and voltage-temperature phase diagrams of Li intercalation batteryExpand
Preparation and electrochemical investigation of LiMn2 − xMexO4 (Me: Ni, Fe, and x = 0.5, 1) cathode materials for secondary lithium batteries
Abstract The spinels LiMn 1.5 Me 0.5 O 4 and LiMnMeO 4 (Me: Ni, Fe) were prepared using either a sol—gel process in the case of nickel doping, or a solid-state reaction in the case of iron doping.Expand
...
1
2
...