Modeling the SEI-Electrolyte Interface

The theoretical studies of the SEI-electrolyte interface are rare [50], while ion transport in electrolytes doped with lithium salts has received significant attention in the form of MD simulations [52, 53, 56, 61, 64, 70, 124-126], ab initio simulations [51, 127], and QC studies [29, 124, 126, 128-134], The DFT studies of EC-based electrolyte interactions with a graphite anode were recently reviewed by 

13 Differential capacitance of l-ethyl-3-methyl imidazolium (emim) and bisfluorosnlfonyl imide (FSI) with alow concentration of LjFSI [123], Reprinted with permission from [123] Copyright 2011 American Chemical Society 

Density profiles have been analyzed from the center of the SEI layer and are shown in Fig. 8.15a. The interface is sharp, with 90 % of the reductions of the 

Assowe, O. PoUtano, O. gntil, V. Amoux, R Diawara, B. Vemers, O. van Duin, A. C. T., Reactive Molecular Dynamics of the Initial Oxidation Stages of Niflll) in Pure Water Effect of an Applied Electric Field. J. Phys. Chem. A 2012,116,11796-11805. 

Trasatti, S., The Absolute Electrode Potential - an Explanatory Note (Recommendations 1986). PureAppl Chem 1986,58,955-966. 

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