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Prediction of Electrolyte and Additive Electrochemical Stabilities

The rapid advent of computational power and re-chargeable lithium batteries was in many ways simultaneous in the early 1990s - but not coupled to each other to a large extent at the time of the breakthroughs. However, as the new computers and computational methods were efhcient, these fast became used in the field to model well-known battery materials and phenomena, often with the aim to explain experimental data. Later there were also new battery materials or demands emerging, where computations were foreseen to possibly have a predictive power. As another way of thinking, the models needed to correctly look at complex battery phenomena spurred the development of computational strategies and methods. [Pg.403]

Department of Applied Physics, Chalmers University of Technology, Gothenburg, Sweden e-mail johan.scheers chalmers.se [Pg.403]

Jow et al. (eds.). Electrolytes for Lithium and Lithium-Ion Batteries, Modern Aspects of Electrochemistry 58, DOI 10.1007/978-l-4939-0302-3 9, Springer Science+Business Media New York 2014 [Pg.403]


Before presenting results there is also a need to introduce the basic construction work behind the most common computational approaches used for predicting electrolyte and additive electrochemical stabilities. We will not cover the applied computational methods per se, since there are many excellent texts on computational chemistry, but outline the basic physical and chemical considerations behind the strategies chosen, methods apphed, and models used, for the particular aim of predictions of electrolyte and additive electrochemical stability. [Pg.407]

While the fundamental working scheme of the electrolyte in the electrochemical cell is to support the main reactions, there is for cell optimization a need for certain small amounts of other chemicals to be added to the electrolyte - additives. From the battery perspective the exact need is dependent on the cell chanistry and type as well as the intended application. We will here address additive electrochemical stability and how this can be predicted, but we will also select the types of additives treated in order to further exemplify the ways computations can be used - meeting... [Pg.430]

One of the main goals of the predictive calculations of and ox is to establish trends in solvent, salt, additive, and overall electrolyte electrochemical stability that can be used to guide the selection and combination of electrolyte components. Most conveniently, computational results obtained should - in one way or the other - be converted to a relative potential scale, preferentially vs. LP/Li, to ease the comparison of experimental and calculated results. Thus, a grand summary of the work traversed in this chapter would be to present the electrochemical stabilities of the materials covered in this chapter in a master figure relative the LP/Li potential. However, because of the many methods and model approaches implanented, and the different procedures used to project the computational results onto an experimental scale, this would be either a hopeless endeavour or end in an overwhelmingly complex figure. [Pg.436]


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Addition of Stabilizers

Electrochemical electrolyte

Electrochemical stability

Electrochemical stabilization

Electrolyte additive

Electrolyte electrochemical stability

Electrolyte stability

Prediction of stabilities

Stability prediction

Stabilization of electrochemical

Stabilizers additives

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