(Invited) Understanding Surface and Structural Changes in High Energy Density Electrodes By NMR and Computational Studies

This talk will focus on two different topics.  The first involves the use of NMR spectroscopy to characterize the SEI formed on silicon and carbon electrodes.  By using a multinuclear NMR approach in combination with a series of double resonance and two-dimensional NMR experiments, we identify many of the organic and inorganic components that are formed on silicon anodes.  Preliminary comparisons with the SEI on carbons will be made.  The second topic involves a study of layered materials by using a combination of NMR spectroscopy and DFT methods.  The use of DFT methods to calculate NMR shifts for these materials is challenging, particularly for partially delithiated (disordered) materials.  Our strategies in this area will be discussed, along with computational approaches to explore structural transformations.