Lithium transition metal oxides

First-principles calculation on lithium transition metal oxides of positive electrodes for lithium-ion batteries have been done by many researchers [17-20]. In general the open-circuit voltage EocvM depends on the difference in the Li chemical potential between anode Li metal and cathode. In this paper, we have investigated the possibility of using the metal oxide powders for anodic electrode as active materials and find out their electrochemical performance through the calculation. The first-principles calculation in this paper for the voltages was carried out as follows ... 

Kang K, Ceder G (2006) Factors that affect Li mobility in layered lithium transition metal oxides. Phys Rev B 74 094105 1-7... 

To improve the safety of secondary lithium batteries, the metallic lithium is replaced by another intercalation compound such as graphite. In addition, the cathode would contain ionic lithium in its structure, which is intercalated in the anode or the cathode depending on the direction of the current. Lithium-ion cells are the most advanced batteries now in the market. These cells supply up to 4 volts, have an energy density close to 120 Wh/kg, and have a long life at room temperature. The technology is based on the use of appropriate lithium intercalation compounds as electrodes. Normally a lithium transition metal oxide is used as the cathode and carbonaceous materials serve as the anode. 

Nalsiyama, M., Kaneko, M., and Wakihara, M. (2012) First-principles study of lithium ion migration in lithium transition metal oxides with spinel structure. Phys. Chem. Chem. Phys.,... 

He P, Yu H, li D, Zhou H (2012) Layered lithium transition metal oxide cathodes towards high energy lithium-ion batteries. J Mater Chem 22 3680-3695. doi 10.1039/c2jml4305d... 

In the lithium ion battery, the spontaneous flow of lithium ions from the graphite anode to the lithium transition metal oxide cathode causes a corresponding flow of electrons in the external circuit. 

Since the introduction of the lithium cell, most improvements to the technology have relied on engineering rather than chemistry. For example, the positive electrode consists not only of the lithium transition metal oxide, but also of conducting additives and binders. Over the years, new manufacturing processes have allowed the proportion of the inactive components of the electrodes to be lowered, giving way to a greater quantity of the lithium-containing compound. But this has effectively reached its limit and new approaches are needed. 

Lithium ion can be intercalated, more or less, into most kinds of carbon, and the resulting lithiated carbons show extremely negative electrochemical potentials close to that of the metallic lithium electrode. The reversible intercalation/deintercalation reactions overcome the problem of dendrite formation of lithium and provide dramatic improvements in safety and cycleability. The carbon anodes are combined with non-aqueous electrolyte solutions and lithium-transition metal oxides such as LiCoOg as cathodes to fabricate 4 V-class LIBs. Only lithium ion moves back and forth between the cathode and the anode upon charging and discharging, which give rise to a potential difference of about 4 V between the two electrodes. The name, "lithium-ion" batteries came from this simple mechanism. 

M.K. Aydinol, A.F. Kohan and G. Ceder, Ab initio calculation of the intercalation voltage of lithium-transition-metal oxide electrodes for rechargeable batteries, /. 

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