Silicon-based nanocomposites have received great attention as a possible replacement of the conventional carbon-based anodes due to their higher lithium storage capacity.  In many cases, however very little is known about their electrochemical properties and microstructure evolution during lithiation and delithiation, despite its importance for overcoming many technical hurdles faced in practical use.  Using first principles-based atomistic modeling, we have explored the lithiation and delithiation behavior in various Si-based nanostructures and nanocomposites including nanowires, Si-C composites, and Si suboxides.  This talk will present our recent progress, particularly focusing on addressing the lithiation and delithiation mechanisms of Si near the surface and interface, with comparisons to those in bulk Si, and how the surface and interface affects the performance of Si-based nanomaterials as Li-ion battery anodes, such as charging rate and capacity retention.  We will also discuss in detail the behavior of Li in Si-C and Si-SiOx (x < 2) interfaces.

Silicon-based nanocomposites for Li ion battery anodes: Understanding their properties and performance through first principles-based atomistic modeling

243rd National Meeting (2012)

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