Solid-electrolyte interface stages

Leung, K. Budzien, J.L. Ab initio molecular dynamics simulations of initial stages of solid-electrolyte interface formation on lithium ion battery graphitic anodes, Phys. Chem. Chem. Phys. 2010, 72, 6583-6586. 

It has been widely believed that a protective surface fdm, which is conductive for lithium ion but electronically insulating, is formed on graphite anode via reductive decomposition of electrolyte solution in the initial stage of charging. The passivating film, often called the solid electrolyte interface (SEI), suppresses further solvent decomposition and enables lithium ion to be... 

The solid electrolyte interface can be composed of various different products, for example, Li2C03, LiF, Li20, lithium alkyl carbonates, pol5mieric hydrocarbons and others. Each product will start forming at different stages of the charging process, depending on the anode potential. 

The first stage in calculating the electrical potential field, 0, is to subdivide all elements into 4 groups electrolyte only elements, electrolyte interface elements, solid interface elements and solid only elements. 

T. Will, M. Dietterle, D.M. Kolb, The initial stages of electrolytic copper deposition An atomistic view, in Nanoscale Probes of the Solid-Liquid Interface, A.A. Gewirth, Ft. Siegenthaler (Eds.), NATO ASI Series E Applied Sciences, Vol. 288, Kluwer Academic Publ., Dordrecht 1995, p. 137. 

Photoemission, in this instance, can be considered to involve two main stages firstly, the photoexcitation mechanism within the electrode material followed by the injection of a hot electron into the liquid phase, and secondly, the subsequent interactions of the emitted electrons with the solvent and dissolved solutes. A physical description of the excitation event itself is complex and may involve collective vibration of conduction electrons, called plasmons. In chemical terms, to successfully model absorption of a light quantum by the solid it is necessary to have a detailed knowledge of the matrix elements for transitions between states and of the fate of an electron that crosses the interface. Once ejected into the electrolyte, a series of reaction steps can be postulated for the electron. The overall process may comprise ... 

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